N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide

C31H31N9O2S — CID 135306818

IUPACN-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1cc2c(-c3cccnc3)[nH]nc2s1
InChIInChI=1S/C31H31N9O2S/c41-27(40-15-13-39(14-16-40)24-6-4-21(5-7-24)29-33-10-2-11-34-29)20-38-12-8-23(19-38)35-30(42)26-17-25-28(36-37-31(25)43-26)22-3-1-9-32-18-22/h1-7,9-11,17-18,23H,8,12-16,19-20H2,(H,35,42)(H,36,37)/t23-/m1/s1
InChIKeyHUFKYOVXINBLTM-HSZRJFAPSA-N
MW593.72 g/mol
LogP3.30
Rot. Bonds7

About N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 135306818) has the molecular formula C31H31N9O2S and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID135306818
Molecular FormulaC31H31N9O2S
Molecular Weight593.72 g/mol
Exact Mass593.23
IUPAC NameN-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1cc2c(-c3cccnc3)[nH]nc2s1
InChIInChI=1S/C31H31N9O2S/c41-27(40-15-13-39(14-16-40)24-6-4-21(5-7-24)29-33-10-2-11-34-29)20-38-12-8-23(19-38)35-30(42)26-17-25-28(36-37-31(25)43-26)22-3-1-9-32-18-22/h1-7,9-11,17-18,23H,8,12-16,19-20H2,(H,35,42)(H,36,37)/t23-/m1/s1
InChIKeyHUFKYOVXINBLTM-HSZRJFAPSA-N
XLogP3.30
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide with MolForge

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Related Compounds

N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803301
1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46230614
3-(2-fluorophenyl)-1-methyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231793
1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231856
US10100058, Example 334
CID 134539766
3-methyl-1-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231858
1-cyclohexyl-3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 57697966
1-cyclohexyl-3-methyl-N-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 59824338
(4-methylpiperazin-1-yl)-[4-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]phenyl]methanone
CID 89596691
US10100058, Example 231
CID 134539422
US10100058, Example 336
CID 134539467
US10100058, Example 212
CID 134539528

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 135306818) is N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide is O=C(N[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1cc2c(-c3cccnc3)[nH]nc2s1.
What is the InChIKey of N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is HUFKYOVXINBLTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N9O2S/c41-27(40-15-13-39(14-16-40)24-6-4-21(5-7-24)29-33-10-2-11-34-29)20-38-12-8-23(19-38)35-30(42)26-17-25-28(36-37-31(25)43-26)22-3-1-9-32-18-22/h1-7,9-11,17-18,23H,8,12-16,19-20H2,(H,35,42)(H,36,37)/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 593.72 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-pyridin-3-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 135306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).