3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C40H52BCl2IN6O2 — CID 158405253

IUPAC3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(I)c1Cl
InChIInChI=1S/C17H20ClN3.C12H18BNO2.C11H14ClIN2/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-7-10(12)11(13)8(6-14-7)9-4-3-5-15(9)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;5-8H,14H2,1-4H3;6,9H,3-5H2,1-2H3/t15-;;9-/m0.0/s1
InChIKeyGYPLGEJJYGAKIP-BHEUVCKFSA-N
MW857.52 g/mol
LogP9.04
Rot. Bonds4

About 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158405253) has the molecular formula C40H52BCl2IN6O2 and a molecular weight of 857.52 g/mol. Its IUPAC name is 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158405253
Molecular FormulaC40H52BCl2IN6O2
Molecular Weight857.52 g/mol
Exact Mass856.27
IUPAC Name3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(I)c1Cl
InChIInChI=1S/C17H20ClN3.C12H18BNO2.C11H14ClIN2/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-7-10(12)11(13)8(6-14-7)9-4-3-5-15(9)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;5-8H,14H2,1-4H3;6,9H,3-5H2,1-2H3/t15-;;9-/m0.0/s1
InChIKeyGYPLGEJJYGAKIP-BHEUVCKFSA-N
XLogP9.04
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.52
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

9-[3-[2-Chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 148666124
6-chloro-4-(4-fluoro-1H-indol-2-yl)pyridin-3-amine;6-chloro-4-iodopyridin-3-amine;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157174981
carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;vanadium
CID 157818535
4-Chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 159067552
2-chloro-3-iodopyridine;1-(2-chloro-3-pyridinyl)-3-methylpiperazine;1-methyl-6-[3-(3-methylpiperazin-1-yl)-2-pyridinyl]-3H-indol-1-ium;2-methylpiperazine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-1-ium
CID 160172343
4-Chloro-2-(1-methylpyrazol-4-yl)quinoline;2,4-dichloroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161266839
2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]-4-phenylpyridine;iodoform;phenylboronic acid;triiodide
CID 161278950
4-Chloro-2-phenylpyridine;methane;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 161390128
4-Bromo-2-chloropyridine;3-(2-chloro-4-pyridinyl)-1-methylindole;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162211468
9-[3-[2-(6-Chloro-3-pyridinyl)-6-methyl-3-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 173823514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158405253) is 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(I)c1Cl.
What is the InChIKey of 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is GYPLGEJJYGAKIP-BHEUVCKFSA-N. The full InChI is InChI=1S/C17H20ClN3.C12H18BNO2.C11H14ClIN2/c1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-7-10(12)11(13)8(6-14-7)9-4-3-5-15(9)2/h3-4,6-7,10,15H,5,8-9,19H2,1-2H3;5-8H,14H2,1-4H3;6,9H,3-5H2,1-2H3/t15-;;9-/m0.0/s1.
What are the key properties of 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 857.52 g/mol, XLogP of 9.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158405253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).