fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate

C21H19F3N4O3 — CID 161054764

IUPACfluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate
SMILESCC1(C)CC=C(c2nc(C(F)(F)C(=O)OF)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C21H19F3N4O3/c1-20(2)7-5-13(6-8-20)17-14(27-18(29)15-9-12(10-25)11-26-15)3-4-16(28-17)21(22,23)19(30)31-24/h3-5,9,11,26H,6-8H2,1-2H3,(H,27,29)
InChIKeyUCPGQQKMBJWJFZ-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.65
Rot. Bonds5

About fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate

fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate (PubChem CID 161054764) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate.

Molecular Properties

Compound Namefluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate
PubChem CID161054764
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Namefluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate
SMILESCC1(C)CC=C(c2nc(C(F)(F)C(=O)OF)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C21H19F3N4O3/c1-20(2)7-5-13(6-8-20)17-14(27-18(29)15-9-12(10-25)11-26-15)3-4-16(28-17)21(22,23)19(30)31-24/h3-5,9,11,26H,6-8H2,1-2H3,(H,27,29)
InChIKeyUCPGQQKMBJWJFZ-UHFFFAOYSA-N
XLogP4.65
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate 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 fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate?
The IUPAC name of fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate (CID 161054764) is fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate.
What is the SMILES notation for fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate?
The canonical SMILES for fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate is CC1(C)CC=C(c2nc(C(F)(F)C(=O)OF)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate?
The InChIKey is UCPGQQKMBJWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-20(2)7-5-13(6-8-20)17-14(27-18(29)15-9-12(10-25)11-26-15)3-4-16(28-17)21(22,23)19(30)31-24/h3-5,9,11,26H,6-8H2,1-2H3,(H,27,29).
What are the key properties of fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate?
fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate has a molecular weight of 432.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,2-difluoroacetate is sourced from PubChem (CID 161054764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).