5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide

C24H24ClN7O2S — CID 178158163

IUPAC5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCC1)C(=O)Nc1cncnc1)c1ccc(Cn2ncc3ncc(Cl)cc32)s1
InChIInChI=1S/C24H24ClN7O2S/c25-16-8-21-20(28-9-16)12-29-32(21)13-18-5-6-22(35-18)24(34)31-19(7-15-3-1-2-4-15)23(33)30-17-10-26-14-27-11-17/h5-6,8-12,14-15,19H,1-4,7,13H2,(H,30,33)(H,31,34)/t19-/m0/s1
InChIKeyFOKDTSBSTIMEPZ-IBGZPJMESA-N
MW510.02 g/mol
LogP4.30
Rot. Bonds8

About 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide

5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide (PubChem CID 178158163) has the molecular formula C24H24ClN7O2S and a molecular weight of 510.02 g/mol. Its IUPAC name is 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide
PubChem CID178158163
Molecular FormulaC24H24ClN7O2S
Molecular Weight510.02 g/mol
Exact Mass509.14
IUPAC Name5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCC1)C(=O)Nc1cncnc1)c1ccc(Cn2ncc3ncc(Cl)cc32)s1
InChIInChI=1S/C24H24ClN7O2S/c25-16-8-21-20(28-9-16)12-29-32(21)13-18-5-6-22(35-18)24(34)31-19(7-15-3-1-2-4-15)23(33)30-17-10-26-14-27-11-17/h5-6,8-12,14-15,19H,1-4,7,13H2,(H,30,33)(H,31,34)/t19-/m0/s1
InChIKeyFOKDTSBSTIMEPZ-IBGZPJMESA-N
XLogP4.30
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide (CID 178158163) is 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](CC1CCCC1)C(=O)Nc1cncnc1)c1ccc(Cn2ncc3ncc(Cl)cc32)s1.
What is the InChIKey of 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide?
The InChIKey is FOKDTSBSTIMEPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN7O2S/c25-16-8-21-20(28-9-16)12-29-32(21)13-18-5-6-22(35-18)24(34)31-19(7-15-3-1-2-4-15)23(33)30-17-10-26-14-27-11-17/h5-6,8-12,14-15,19H,1-4,7,13H2,(H,30,33)(H,31,34)/t19-/m0/s1.
What are the key properties of 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide?
5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).