3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide

C20H22ClFN4O2 — CID 78116848

IUPAC3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
SMILESCC(CC(N)=O)NC(c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F)C1CC1
InChIInChI=1S/C20H22ClFN4O2/c1-10(8-16(24)27)26-19(11-2-3-11)13-5-6-14(21)17(18(13)22)20(28)12-4-7-15(23)25-9-12/h4-7,9-11,19,26H,2-3,8H2,1H3,(H2,23,25)(H2,24,27)
InChIKeyOXVITYRHECHDDO-UHFFFAOYSA-N
MW404.87 g/mol
LogP2.99
Rot. Bonds8

About 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide

3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide (PubChem CID 78116848) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide.

Molecular Properties

Compound Name3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
PubChem CID78116848
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
SMILESCC(CC(N)=O)NC(c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F)C1CC1
InChIInChI=1S/C20H22ClFN4O2/c1-10(8-16(24)27)26-19(11-2-3-11)13-5-6-14(21)17(18(13)22)20(28)12-4-7-15(23)25-9-12/h4-7,9-11,19,26H,2-3,8H2,1H3,(H2,23,25)(H2,24,27)
InChIKeyOXVITYRHECHDDO-UHFFFAOYSA-N
XLogP2.99
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide 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 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide?
The IUPAC name of 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide (CID 78116848) is 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide.
What is the SMILES notation for 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide?
The canonical SMILES for 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide is CC(CC(N)=O)NC(c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F)C1CC1.
What is the InChIKey of 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide?
The InChIKey is OXVITYRHECHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-10(8-16(24)27)26-19(11-2-3-11)13-5-6-14(21)17(18(13)22)20(28)12-4-7-15(23)25-9-12/h4-7,9-11,19,26H,2-3,8H2,1H3,(H2,23,25)(H2,24,27).
What are the key properties of 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide?
3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide has a molecular weight of 404.87 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide is sourced from PubChem (CID 78116848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).