1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide

C30H27F2N5O3S — CID 59362423

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide
SMILESCCCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C30H27F2N5O3S/c1-2-11-33-27(38)15-24(26-10-9-25(41-26)21-16-35-28-19(21)5-3-12-34-28)36-29(39)20-6-4-13-37(30(20)40)17-18-7-8-22(31)23(32)14-18/h3-10,12-14,16,24H,2,11,15,17H2,1H3,(H,33,38)(H,34,35)(H,36,39)/t24-/m1/s1
InChIKeyAIQNSKPOSNACKE-XMMPIXPASA-N
MW575.64 g/mol
LogP5.17
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide (PubChem CID 59362423) has the molecular formula C30H27F2N5O3S and a molecular weight of 575.64 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide
PubChem CID59362423
Molecular FormulaC30H27F2N5O3S
Molecular Weight575.64 g/mol
Exact Mass575.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide
SMILESCCCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C30H27F2N5O3S/c1-2-11-33-27(38)15-24(26-10-9-25(41-26)21-16-35-28-19(21)5-3-12-34-28)36-29(39)20-6-4-13-37(30(20)40)17-18-7-8-22(31)23(32)14-18/h3-10,12-14,16,24H,2,11,15,17H2,1H3,(H,33,38)(H,34,35)(H,36,39)/t24-/m1/s1
InChIKeyAIQNSKPOSNACKE-XMMPIXPASA-N
XLogP5.17
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide (CID 59362423) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide is CCCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide?
The InChIKey is AIQNSKPOSNACKE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H27F2N5O3S/c1-2-11-33-27(38)15-24(26-10-9-25(41-26)21-16-35-28-19(21)5-3-12-34-28)36-29(39)20-6-4-13-37(30(20)40)17-18-7-8-22(31)23(32)14-18/h3-10,12-14,16,24H,2,11,15,17H2,1H3,(H,33,38)(H,34,35)(H,36,39)/t24-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-3-oxo-3-(propylamino)-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).