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

C29H27FN6O3 — CID 177300822

IUPAC3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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]ncc5c4=O)ccnc3n2C)CC1
InChIInChI=1S/C29H27FN6O3/c1-16-12-19(29(38)39)13-22(30)26(16)18-5-9-35(10-6-18)17(2)25-14-20-24(4-8-31-27(20)34(25)3)36-11-7-23-21(28(36)37)15-32-33-23/h4-5,7-8,11-15,17H,6,9-10H2,1-3H3,(H,32,33)(H,38,39)/t17-/m1/s1
InChIKeyVLLLMJPHNXNCCO-QGZVFWFLSA-N
MW526.57 g/mol
LogP4.60
Rot. Bonds5

About 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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-pyrazolo[4,5-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (PubChem CID 177300822) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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-pyrazolo[4,5-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
PubChem CID177300822
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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]ncc5c4=O)ccnc3n2C)CC1
InChIInChI=1S/C29H27FN6O3/c1-16-12-19(29(38)39)13-22(30)26(16)18-5-9-35(10-6-18)17(2)25-14-20-24(4-8-31-27(20)34(25)3)36-11-7-23-21(28(36)37)15-32-33-23/h4-5,7-8,11-15,17H,6,9-10H2,1-3H3,(H,32,33)(H,38,39)/t17-/m1/s1
InChIKeyVLLLMJPHNXNCCO-QGZVFWFLSA-N
XLogP4.60
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyrazolo[4,5-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-pyrazolo[4,5-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (CID 177300822) is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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-pyrazolo[4,5-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-pyrazolo[4,5-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]ncc5c4=O)ccnc3n2C)CC1.
What is the InChIKey of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid?
The InChIKey is VLLLMJPHNXNCCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-16-12-19(29(38)39)13-22(30)26(16)18-5-9-35(10-6-18)17(2)25-14-20-24(4-8-31-27(20)34(25)3)36-11-7-23-21(28(36)37)15-32-33-23/h4-5,7-8,11-15,17H,6,9-10H2,1-3H3,(H,32,33)(H,38,39)/t17-/m1/s1.
What are the key properties of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-1H-pyrazolo[4,5-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-pyrazolo[4,5-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 526.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrazolo[4,5-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 177300822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).