N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide

C31H34F4N4O6 — CID 122502878

IUPACN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC3(C)N)C(F)(F)F)cc(OC2CC2)c1OCC(C)O
InChIInChI=1S/C31H34F4N4O6/c1-16(40)13-44-27-22(43-3)10-18(11-23(27)45-20-8-9-20)28(41)38-15-30(42,31(33,34)35)24-12-21-26(37-14-29(21,2)36)25(39-24)17-4-6-19(32)7-5-17/h4-7,10-12,16,20,37,40,42H,8-9,13-15,36H2,1-3H3,(H,38,41)
InChIKeyWWRGGDHFUODHSA-UHFFFAOYSA-N
MW634.63 g/mol
LogP3.98
Rot. Bonds11

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide (PubChem CID 122502878) has the molecular formula C31H34F4N4O6 and a molecular weight of 634.63 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide
PubChem CID122502878
Molecular FormulaC31H34F4N4O6
Molecular Weight634.63 g/mol
Exact Mass634.24
IUPAC NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC3(C)N)C(F)(F)F)cc(OC2CC2)c1OCC(C)O
InChIInChI=1S/C31H34F4N4O6/c1-16(40)13-44-27-22(43-3)10-18(11-23(27)45-20-8-9-20)28(41)38-15-30(42,31(33,34)35)24-12-21-26(37-14-29(21,2)36)25(39-24)17-4-6-19(32)7-5-17/h4-7,10-12,16,20,37,40,42H,8-9,13-15,36H2,1-3H3,(H,38,41)
InChIKeyWWRGGDHFUODHSA-UHFFFAOYSA-N
XLogP3.98
TPSA148.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.63
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide?
The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide (CID 122502878) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide.
What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide?
The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)NCC3(C)N)C(F)(F)F)cc(OC2CC2)c1OCC(C)O.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide?
The InChIKey is WWRGGDHFUODHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O6/c1-16(40)13-44-27-22(43-3)10-18(11-23(27)45-20-8-9-20)28(41)38-15-30(42,31(33,34)35)24-12-21-26(37-14-29(21,2)36)25(39-24)17-4-6-19(32)7-5-17/h4-7,10-12,16,20,37,40,42H,8-9,13-15,36H2,1-3H3,(H,38,41).
What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide?
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide has a molecular weight of 634.63 g/mol, XLogP of 3.98, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-cyclopropyloxy-4-(2-hydroxypropoxy)-5-methoxybenzamide is sourced from PubChem (CID 122502878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).