1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

C16H17F2N7O — CID 89473612

IUPAC1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)CCNC[C@@H]1F
InChIInChI=1S/C16H17F2N7O/c17-12-8-21-6-4-16(12,3-5-19)25-9-11(14(20)26)15(24-25)23-10-1-2-13(18)22-7-10/h1-2,7,9,12,21H,3-4,6,8H2,(H2,20,26)(H,23,24)/t12-,16-/m0/s1
InChIKeySOFAMSZXZSMGCD-LRDDRELGSA-N
MW361.36 g/mol
LogP1.20
Rot. Bonds5

About 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473612) has the molecular formula C16H17F2N7O and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473612
Molecular FormulaC16H17F2N7O
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)CCNC[C@@H]1F
InChIInChI=1S/C16H17F2N7O/c17-12-8-21-6-4-16(12,3-5-19)25-9-11(14(20)26)15(24-25)23-10-1-2-13(18)22-7-10/h1-2,7,9,12,21H,3-4,6,8H2,(H2,20,26)(H,23,24)/t12-,16-/m0/s1
InChIKeySOFAMSZXZSMGCD-LRDDRELGSA-N
XLogP1.20
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473612) is 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is N#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)CCNC[C@@H]1F.
What is the InChIKey of 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is SOFAMSZXZSMGCD-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17F2N7O/c17-12-8-21-6-4-16(12,3-5-19)25-9-11(14(20)26)15(24-25)23-10-1-2-13(18)22-7-10/h1-2,7,9,12,21H,3-4,6,8H2,(H2,20,26)(H,23,24)/t12-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).