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

C30H25F2N5O3S — CID 59362628

IUPACN-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1)NC1CC1
InChIInChI=1S/C30H25F2N5O3S/c31-22-8-5-17(13-23(22)32)16-37-12-2-4-20(30(37)40)29(39)36-24(14-27(38)35-18-6-7-18)26-10-9-25(41-26)21-15-34-28-19(21)3-1-11-33-28/h1-5,8-13,15,18,24H,6-7,14,16H2,(H,33,34)(H,35,38)(H,36,39)/t24-/m1/s1
InChIKeyMLGHBEXPWOSEPZ-XMMPIXPASA-N
MW573.63 g/mol
LogP4.92
Rot. Bonds9

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

N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362628) has the molecular formula C30H25F2N5O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362628
Molecular FormulaC30H25F2N5O3S
Molecular Weight573.63 g/mol
Exact Mass573.16
IUPAC NameN-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1)NC1CC1
InChIInChI=1S/C30H25F2N5O3S/c31-22-8-5-17(13-23(22)32)16-37-12-2-4-20(30(37)40)29(39)36-24(14-27(38)35-18-6-7-18)26-10-9-25(41-26)21-15-34-28-19(21)3-1-11-33-28/h1-5,8-13,15,18,24H,6-7,14,16H2,(H,33,34)(H,35,38)(H,36,39)/t24-/m1/s1
InChIKeyMLGHBEXPWOSEPZ-XMMPIXPASA-N
XLogP4.92
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362628) is N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1)NC1CC1.
What is the InChIKey of N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is MLGHBEXPWOSEPZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H25F2N5O3S/c31-22-8-5-17(13-23(22)32)16-37-12-2-4-20(30(37)40)29(39)36-24(14-27(38)35-18-6-7-18)26-10-9-25(41-26)21-15-34-28-19(21)3-1-11-33-28/h1-5,8-13,15,18,24H,6-7,14,16H2,(H,33,34)(H,35,38)(H,36,39)/t24-/m1/s1.
What are the key properties of N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(cyclopropylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).