N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C27H22F2N6O3S — CID 59362487

IUPACN-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C27H22F2N6O3S/c1-15(36)31-12-22(26-34-23(14-39-26)19-11-32-24-17(19)4-2-8-30-24)33-25(37)18-5-3-9-35(27(18)38)13-16-6-7-20(28)21(29)10-16/h2-11,14,22H,12-13H2,1H3,(H,30,32)(H,31,36)(H,33,37)/t22-/m1/s1
InChIKeyJDMDIKDJSUKFPE-JOCHJYFZSA-N
MW548.58 g/mol
LogP3.78
Rot. Bonds8

About N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362487) has the molecular formula C27H22F2N6O3S and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362487
Molecular FormulaC27H22F2N6O3S
Molecular Weight548.58 g/mol
Exact Mass548.14
IUPAC NameN-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C27H22F2N6O3S/c1-15(36)31-12-22(26-34-23(14-39-26)19-11-32-24-17(19)4-2-8-30-24)33-25(37)18-5-3-9-35(27(18)38)13-16-6-7-20(28)21(29)10-16/h2-11,14,22H,12-13H2,1H3,(H,30,32)(H,31,36)(H,33,37)/t22-/m1/s1
InChIKeyJDMDIKDJSUKFPE-JOCHJYFZSA-N
XLogP3.78
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362487) is N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JDMDIKDJSUKFPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22F2N6O3S/c1-15(36)31-12-22(26-34-23(14-39-26)19-11-32-24-17(19)4-2-8-30-24)33-25(37)18-5-3-9-35(27(18)38)13-16-6-7-20(28)21(29)10-16/h2-11,14,22H,12-13H2,1H3,(H,30,32)(H,31,36)(H,33,37)/t22-/m1/s1.
What are the key properties of N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).