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

C34H35FN6O4 — CID 177301253

IUPAC3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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(-n4ccc5c(cnn5C5CCCCO5)c4=O)ccnc3n2C)CC1
InChIInChI=1S/C34H35FN6O4/c1-20-16-23(34(43)44)17-26(35)31(20)22-8-12-39(13-9-22)21(2)29-18-24-27(7-11-36-32(24)38(29)3)40-14-10-28-25(33(40)42)19-37-41(28)30-6-4-5-15-45-30/h7-8,10-11,14,16-19,21,30H,4-6,9,12-13,15H2,1-3H3,(H,43,44)/t21-,30?/m1/s1
InChIKeyILEQPIXMSRIIKY-BPADPFCFSA-N
MW610.69 g/mol
LogP5.77
Rot. Bonds6

About 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[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 177301253) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
PubChem CID177301253
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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(-n4ccc5c(cnn5C5CCCCO5)c4=O)ccnc3n2C)CC1
InChIInChI=1S/C34H35FN6O4/c1-20-16-23(34(43)44)17-26(35)31(20)22-8-12-39(13-9-22)21(2)29-18-24-27(7-11-36-32(24)38(29)3)40-14-10-28-25(33(40)42)19-37-41(28)30-6-4-5-15-45-30/h7-8,10-11,14,16-19,21,30H,4-6,9,12-13,15H2,1-3H3,(H,43,44)/t21-,30?/m1/s1
InChIKeyILEQPIXMSRIIKY-BPADPFCFSA-N
XLogP5.77
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid (CID 177301253) is 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[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(-n4ccc5c(cnn5C5CCCCO5)c4=O)ccnc3n2C)CC1.
What is the InChIKey of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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 ILEQPIXMSRIIKY-BPADPFCFSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-20-16-23(34(43)44)17-26(35)31(20)22-8-12-39(13-9-22)21(2)29-18-24-27(7-11-36-32(24)38(29)3)40-14-10-28-25(33(40)42)19-37-41(28)30-6-4-5-15-45-30/h7-8,10-11,14,16-19,21,30H,4-6,9,12-13,15H2,1-3H3,(H,43,44)/t21-,30?/m1/s1.
What are the key properties of 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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-[1-(oxan-2-yl)-4-oxopyrazolo[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 610.69 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-[1-[(1R)-1-[1-methyl-4-[1-(oxan-2-yl)-4-oxopyrazolo[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 177301253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).