1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

C25H23ClFN5O2 — CID 171601461

IUPAC1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC[C@@H](n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@@H](F)C1
InChIInChI=1S/C25H23ClFN5O2/c1-16-12-19(9-8-18-6-4-3-5-7-18)13-28-24(16)30-25(34)23-20(26)14-29-32(23)22-10-11-31(17(2)33)15-21(22)27/h3-7,12-14,21-22H,10-11,15H2,1-2H3,(H,28,30,34)/t21-,22+/m0/s1
InChIKeyBQVZGRHBDMMZBM-FCHUYYIVSA-N
MW479.94 g/mol
LogP4.02
Rot. Bonds3

About 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601461) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID171601461
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC Name1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC[C@@H](n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@@H](F)C1
InChIInChI=1S/C25H23ClFN5O2/c1-16-12-19(9-8-18-6-4-3-5-7-18)13-28-24(16)30-25(34)23-20(26)14-29-32(23)22-10-11-31(17(2)33)15-21(22)27/h3-7,12-14,21-22H,10-11,15H2,1-2H3,(H,28,30,34)/t21-,22+/m0/s1
InChIKeyBQVZGRHBDMMZBM-FCHUYYIVSA-N
XLogP4.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601461) is 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is CC(=O)N1CC[C@@H](n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is BQVZGRHBDMMZBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-16-12-19(9-8-18-6-4-3-5-7-18)13-28-24(16)30-25(34)23-20(26)14-29-32(23)22-10-11-31(17(2)33)15-21(22)27/h3-7,12-14,21-22H,10-11,15H2,1-2H3,(H,28,30,34)/t21-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).