(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide

C29H25FN4O — CID 59067855

IUPAC(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide
SMILESC[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C29H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)29(35)33-25-14-13-24-26(21-15-17-31-18-16-21)27(34-28(24)32-25)22-9-11-23(30)12-10-22/h2-6,9-19H,7-8H2,1H3,(H2,32,33,34,35)/t19-/m0/s1
InChIKeyKKYPUPBXFFFBPZ-IBGZPJMESA-N
MW464.54 g/mol
LogP6.64
Rot. Bonds7

About (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide

(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide (PubChem CID 59067855) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide
PubChem CID59067855
Molecular FormulaC29H25FN4O
Molecular Weight464.54 g/mol
Exact Mass464.20
IUPAC Name(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide
SMILESC[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C29H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)29(35)33-25-14-13-24-26(21-15-17-31-18-16-21)27(34-28(24)32-25)22-9-11-23(30)12-10-22/h2-6,9-19H,7-8H2,1H3,(H2,32,33,34,35)/t19-/m0/s1
InChIKeyKKYPUPBXFFFBPZ-IBGZPJMESA-N
XLogP6.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide (CID 59067855) is (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide is C[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide?
The InChIKey is KKYPUPBXFFFBPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25FN4O/c1-19(7-8-20-5-3-2-4-6-20)29(35)33-25-14-13-24-26(21-15-17-31-18-16-21)27(34-28(24)32-25)22-9-11-23(30)12-10-22/h2-6,9-19H,7-8H2,1H3,(H2,32,33,34,35)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide?
(2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide has a molecular weight of 464.54 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-4-phenylbutanamide is sourced from PubChem (CID 59067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).