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

C32H31FN8O2S — CID 135306831

IUPAC3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-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(-c3ccc(F)cc3)[nH]nc2s1
InChIInChI=1S/C32H31FN8O2S/c33-23-6-2-21(3-7-23)29-26-18-27(44-32(26)38-37-29)31(43)36-24-10-13-39(19-24)20-28(42)41-16-14-40(15-17-41)25-8-4-22(5-9-25)30-34-11-1-12-35-30/h1-9,11-12,18,24H,10,13-17,19-20H2,(H,36,43)(H,37,38)/t24-/m1/s1
InChIKeyAERQLCXEYOTNEF-XMMPIXPASA-N
MW610.72 g/mol
LogP4.04
Rot. Bonds7

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

3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 135306831) has the molecular formula C32H31FN8O2S and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID135306831
Molecular FormulaC32H31FN8O2S
Molecular Weight610.72 g/mol
Exact Mass610.23
IUPAC Name3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-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(-c3ccc(F)cc3)[nH]nc2s1
InChIInChI=1S/C32H31FN8O2S/c33-23-6-2-21(3-7-23)29-26-18-27(44-32(26)38-37-29)31(43)36-24-10-13-39(19-24)20-28(42)41-16-14-40(15-17-41)25-8-4-22(5-9-25)30-34-11-1-12-35-30/h1-9,11-12,18,24H,10,13-17,19-20H2,(H,36,43)(H,37,38)/t24-/m1/s1
InChIKeyAERQLCXEYOTNEF-XMMPIXPASA-N
XLogP4.04
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 135306831) is 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-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(-c3ccc(F)cc3)[nH]nc2s1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is AERQLCXEYOTNEF-XMMPIXPASA-N. The full InChI is InChI=1S/C32H31FN8O2S/c33-23-6-2-21(3-7-23)29-26-18-27(44-32(26)38-37-29)31(43)36-24-10-13-39(19-24)20-28(42)41-16-14-40(15-17-41)25-8-4-22(5-9-25)30-34-11-1-12-35-30/h1-9,11-12,18,24H,10,13-17,19-20H2,(H,36,43)(H,37,38)/t24-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 135306831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).