4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C12H14ClFN4O — CID 68630328

IUPAC4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2F)c(C#N)c1Cl
InChIInChI=1S/C12H14ClFN4O/c1-6-10(13)7(4-15)11(17-6)12(19)18-9-2-3-16-5-8(9)14/h8-9,16-17H,2-3,5H2,1H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyRLIVESMRRSDXKO-DTWKUNHWSA-N
MW284.72 g/mol
LogP1.28
Rot. Bonds2

About 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 68630328) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID68630328
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2F)c(C#N)c1Cl
InChIInChI=1S/C12H14ClFN4O/c1-6-10(13)7(4-15)11(17-6)12(19)18-9-2-3-16-5-8(9)14/h8-9,16-17H,2-3,5H2,1H3,(H,18,19)/t8-,9+/m0/s1
InChIKeyRLIVESMRRSDXKO-DTWKUNHWSA-N
XLogP1.28
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-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 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 68630328) is 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2F)c(C#N)c1Cl.
What is the InChIKey of 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is RLIVESMRRSDXKO-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c1-6-10(13)7(4-15)11(17-6)12(19)18-9-2-3-16-5-8(9)14/h8-9,16-17H,2-3,5H2,1H3,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 284.72 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68630328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).