[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

C25H24ClF3N4O — CID 70683558

IUPAC[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C25H24ClF3N4O/c26-21-12-17(2-4-22(21)28)33-24(5-8-31-33)15-6-9-32(10-7-15)25(34)20-14-30-13-19(20)18-3-1-16(27)11-23(18)29/h1-5,8,11-12,15,19-20,30H,6-7,9-10,13-14H2/t19-,20+/m0/s1
InChIKeySULPIHMQQYIXCW-VQTJNVASSA-N
MW488.94 g/mol
LogP4.65
Rot. Bonds4

About [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone

[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (PubChem CID 70683558) has the molecular formula C25H24ClF3N4O and a molecular weight of 488.94 g/mol. Its IUPAC name is [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
PubChem CID70683558
Molecular FormulaC25H24ClF3N4O
Molecular Weight488.94 g/mol
Exact Mass488.16
IUPAC Name[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C25H24ClF3N4O/c26-21-12-17(2-4-22(21)28)33-24(5-8-31-33)15-6-9-32(10-7-15)25(34)20-14-30-13-19(20)18-3-1-16(27)11-23(18)29/h1-5,8,11-12,15,19-20,30H,6-7,9-10,13-14H2/t19-,20+/m0/s1
InChIKeySULPIHMQQYIXCW-VQTJNVASSA-N
XLogP4.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

CID 54670732
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CID 54769529
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CID 54769531
CID 54769531
CID 70681372
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CID 70681625
CID 70681625
CID 70683497
CID 70683497
CID 70685575
CID 70685575
CID 70685577
CID 70685577
CID 70689769
CID 70689769
CID 70691913
CID 70691913
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CID 70692198

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (CID 70683558) is [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The InChIKey is SULPIHMQQYIXCW-VQTJNVASSA-N. The full InChI is InChI=1S/C25H24ClF3N4O/c26-21-12-17(2-4-22(21)28)33-24(5-8-31-33)15-6-9-32(10-7-15)25(34)20-14-30-13-19(20)18-3-1-16(27)11-23(18)29/h1-5,8,11-12,15,19-20,30H,6-7,9-10,13-14H2/t19-,20+/m0/s1.
What are the key properties of [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
[4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 488.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chloro-4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 70683558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).