5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine

C68H83BCl3F3I2N10O11 — CID 157486398

IUPAC5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine
SMILESC.C1COCCO1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.Clc1cnc(NC2CCOC2)cc1I.Fc1cc(I)c(Cl)cn1.NC1CCOC1.O=C1c2cc(-c3cc(NC4CCOC4)ncc3Cl)cn2CCN1Cc1cc(F)ccc1CO
InChIInChI=1S/C24H24ClFN4O3.C21H26BFN2O4.C9H10ClIN2O.C5H2ClFIN.C4H9NO.C4H8O2.CH4/c25-21-10-27-23(28-19-3-6-33-14-19)9-20(21)17-8-22-24(32)30(5-4-29(22)12-17)11-16-7-18(26)2-1-15(16)13-31;1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;10-7-4-12-9(3-8(7)11)13-6-1-2-14-5-6;6-3-2-9-5(7)1-4(3)8;5-4-1-2-6-3-4;1-2-6-4-3-5-1;/h1-2,7-10,12,19,31H,3-6,11,13-14H2,(H,27,28);5-6,9-10,12,26H,7-8,11,13H2,1-4H3;3-4,6H,1-2,5H2,(H,12,13);1-2H;4H,1-3,5H2;1-4H2;1H4
InChIKeyBWTLJFXWOKGXMN-UHFFFAOYSA-N
MW1644.44 g/mol
LogP11.19
Rot. Bonds12

About 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine

5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine (PubChem CID 157486398) has the molecular formula C68H83BCl3F3I2N10O11 and a molecular weight of 1644.44 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine
PubChem CID157486398
Molecular FormulaC68H83BCl3F3I2N10O11
Molecular Weight1644.44 g/mol
Exact Mass1642.34
IUPAC Name5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine
SMILESC.C1COCCO1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.Clc1cnc(NC2CCOC2)cc1I.Fc1cc(I)c(Cl)cn1.NC1CCOC1.O=C1c2cc(-c3cc(NC4CCOC4)ncc3Cl)cn2CCN1Cc1cc(F)ccc1CO
InChIInChI=1S/C24H24ClFN4O3.C21H26BFN2O4.C9H10ClIN2O.C5H2ClFIN.C4H9NO.C4H8O2.CH4/c25-21-10-27-23(28-19-3-6-33-14-19)9-20(21)17-8-22-24(32)30(5-4-29(22)12-17)11-16-7-18(26)2-1-15(16)13-31;1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;10-7-4-12-9(3-8(7)11)13-6-1-2-14-5-6;6-3-2-9-5(7)1-4(3)8;5-4-1-2-6-3-4;1-2-6-4-3-5-1;/h1-2,7-10,12,19,31H,3-6,11,13-14H2,(H,27,28);5-6,9-10,12,26H,7-8,11,13H2,1-4H3;3-4,6H,1-2,5H2,(H,12,13);1-2H;4H,1-3,5H2;1-4H2;1H4
InChIKeyBWTLJFXWOKGXMN-UHFFFAOYSA-N
XLogP11.19
TPSA244.30 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.44
LogP ≤ 511.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine with MolForge

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Related Compounds

(3R)-7-[5-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270280
(3R)-7-[5-chloro-2-[(5,5-dimethyloxolan-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270282
(3R)-7-[5-chloro-2-[(4-methoxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270375
7-[2-[(1-Acetylpiperidin-4-yl)amino]-5-chloro-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270388
7-[5-Chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270436
(3R)-7-[5-chloro-2-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371825
(3R)-7-[5-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371826
(3R)-7-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371828
(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371829
(3R)-7-[5-chloro-2-[(4-methyloxan-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371842
(3R)-7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371843
7-[5-Chloro-2-[(1-propan-2-ylpiperidin-4-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371870

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine?
The IUPAC name of 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine (CID 157486398) is 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine.
What is the SMILES notation for 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine?
The canonical SMILES for 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine is C.C1COCCO1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.Clc1cnc(NC2CCOC2)cc1I.Fc1cc(I)c(Cl)cn1.NC1CCOC1.O=C1c2cc(-c3cc(NC4CCOC4)ncc3Cl)cn2CCN1Cc1cc(F)ccc1CO.
What is the InChIKey of 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine?
The InChIKey is BWTLJFXWOKGXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3.C21H26BFN2O4.C9H10ClIN2O.C5H2ClFIN.C4H9NO.C4H8O2.CH4/c25-21-10-27-23(28-19-3-6-33-14-19)9-20(21)17-8-22-24(32)30(5-4-29(22)12-17)11-16-7-18(26)2-1-15(16)13-31;1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;10-7-4-12-9(3-8(7)11)13-6-1-2-14-5-6;6-3-2-9-5(7)1-4(3)8;5-4-1-2-6-3-4;1-2-6-4-3-5-1;/h1-2,7-10,12,19,31H,3-6,11,13-14H2,(H,27,28);5-6,9-10,12,26H,7-8,11,13H2,1-4H3;3-4,6H,1-2,5H2,(H,12,13);1-2H;4H,1-3,5H2;1-4H2;1H4.
What are the key properties of 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine?
5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine has a molecular weight of 1644.44 g/mol, XLogP of 11.19, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-iodopyridine;5-chloro-4-iodo-N-(oxolan-3-yl)pyridin-2-amine;7-[5-chloro-2-(oxolan-3-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;1,4-dioxane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane;oxolan-3-amine is sourced from PubChem (CID 157486398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).