3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid

C30H28FN5O3 — CID 177301367

IUPAC3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1C1=CCN([C@H](C)c2cc3c(-n4ccc5[nH]ccc5c4=O)ccnc3n2C)CC1
InChIInChI=1S/C30H28FN5O3/c1-17-14-20(30(38)39)15-23(31)27(17)19-6-11-35(12-7-19)18(2)26-16-22-25(5-10-33-28(22)34(26)3)36-13-8-24-21(29(36)37)4-9-32-24/h4-6,8-10,13-16,18,32H,7,11-12H2,1-3H3,(H,38,39)/t18-/m1/s1
InChIKeyAIJOSWZBBGRQJS-GOSISDBHSA-N
MW525.58 g/mol
LogP5.20
Rot. Bonds5

About 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid

3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (PubChem CID 177301367) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
PubChem CID177301367
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
SMILESCc1cc(C(=O)O)cc(F)c1C1=CCN([C@H](C)c2cc3c(-n4ccc5[nH]ccc5c4=O)ccnc3n2C)CC1
InChIInChI=1S/C30H28FN5O3/c1-17-14-20(30(38)39)15-23(31)27(17)19-6-11-35(12-7-19)18(2)26-16-22-25(5-10-33-28(22)34(26)3)36-13-8-24-21(29(36)37)4-9-32-24/h4-6,8-10,13-16,18,32H,7,11-12H2,1-3H3,(H,38,39)/t18-/m1/s1
InChIKeyAIJOSWZBBGRQJS-GOSISDBHSA-N
XLogP5.20
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (CID 177301367) is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid is Cc1cc(C(=O)O)cc(F)c1C1=CCN([C@H](C)c2cc3c(-n4ccc5[nH]ccc5c4=O)ccnc3n2C)CC1.
What is the InChIKey of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The InChIKey is AIJOSWZBBGRQJS-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-17-14-20(30(38)39)15-23(31)27(17)19-6-11-35(12-7-19)18(2)26-16-22-25(5-10-33-28(22)34(26)3)36-13-8-24-21(29(36)37)4-9-32-24/h4-6,8-10,13-16,18,32H,7,11-12H2,1-3H3,(H,38,39)/t18-/m1/s1.
What are the key properties of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid has a molecular weight of 525.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid is sourced from PubChem (CID 177301367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).