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

C29H25F2N5O3S — CID 59362502

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C29H25F2N5O3S/c1-2-32-26(37)14-23(25-10-9-24(40-25)20-15-34-27-18(20)5-3-11-33-27)35-28(38)19-6-4-12-36(29(19)39)16-17-7-8-21(30)22(31)13-17/h3-13,15,23H,2,14,16H2,1H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m1/s1
InChIKeyFLDJMOHSEKMZHE-HSZRJFAPSA-N
MW561.61 g/mol
LogP4.78
Rot. Bonds9

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

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362502) has the molecular formula C29H25F2N5O3S and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
PubChem CID59362502
Molecular FormulaC29H25F2N5O3S
Molecular Weight561.61 g/mol
Exact Mass561.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C29H25F2N5O3S/c1-2-32-26(37)14-23(25-10-9-24(40-25)20-15-34-27-18(20)5-3-11-33-27)35-28(38)19-6-4-12-36(29(19)39)16-17-7-8-21(30)22(31)13-17/h3-13,15,23H,2,14,16H2,1H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m1/s1
InChIKeyFLDJMOHSEKMZHE-HSZRJFAPSA-N
XLogP4.78
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.78
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]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide (CID 59362502) is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide is CCNC(=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]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The InChIKey is FLDJMOHSEKMZHE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25F2N5O3S/c1-2-32-26(37)14-23(25-10-9-24(40-25)20-15-34-27-18(20)5-3-11-33-27)35-28(38)19-6-4-12-36(29(19)39)16-17-7-8-21(30)22(31)13-17/h3-13,15,23H,2,14,16H2,1H3,(H,32,37)(H,33,34)(H,35,38)/t23-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 4.78, 9 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]-N-[(1R)-3-(ethylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).