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

C25H19F2N5O2S — CID 59362645

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C25H19F2N5O2S/c1-14(24-31-21(13-35-24)18-11-29-22-16(18)4-2-8-28-22)30-23(33)17-5-3-9-32(25(17)34)12-15-6-7-19(26)20(27)10-15/h2-11,13-14H,12H2,1H3,(H,28,29)(H,30,33)/t14-/m1/s1
InChIKeyWWRNYBSPMOLURR-CQSZACIVSA-N
MW491.52 g/mol
LogP4.67
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide (PubChem CID 59362645) has the molecular formula C25H19F2N5O2S and a molecular weight of 491.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
PubChem CID59362645
Molecular FormulaC25H19F2N5O2S
Molecular Weight491.52 g/mol
Exact Mass491.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C25H19F2N5O2S/c1-14(24-31-21(13-35-24)18-11-29-22-16(18)4-2-8-28-22)30-23(33)17-5-3-9-32(25(17)34)12-15-6-7-19(26)20(27)10-15/h2-11,13-14H,12H2,1H3,(H,28,29)(H,30,33)/t14-/m1/s1
InChIKeyWWRNYBSPMOLURR-CQSZACIVSA-N
XLogP4.67
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
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)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide (CID 59362645) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is WWRNYBSPMOLURR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19F2N5O2S/c1-14(24-31-21(13-35-24)18-11-29-22-16(18)4-2-8-28-22)30-23(33)17-5-3-9-32(25(17)34)12-15-6-7-19(26)20(27)10-15/h2-11,13-14H,12H2,1H3,(H,28,29)(H,30,33)/t14-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 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)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).