(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide

C23H30ClFN4O2 — CID 161391780

IUPAC(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C[C@H](C)N[C@H](CC)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F
InChIInChI=1S/C23H30ClFN4O2/c1-4-6-11-27-20(30)12-14(3)29-18(5-2)16-8-9-17(24)21(22(16)25)23(31)15-7-10-19(26)28-13-15/h7-10,13-14,18,29H,4-6,11-12H2,1-3H3,(H2,26,28)(H,27,30)/t14-,18+/m0/s1
InChIKeyMLXPQFRBWVEBLO-KBXCAEBGSA-N
MW448.97 g/mol
LogP4.42
Rot. Bonds11

About (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide

(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide (PubChem CID 161391780) has the molecular formula C23H30ClFN4O2 and a molecular weight of 448.97 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide
PubChem CID161391780
Molecular FormulaC23H30ClFN4O2
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC Name(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C[C@H](C)N[C@H](CC)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F
InChIInChI=1S/C23H30ClFN4O2/c1-4-6-11-27-20(30)12-14(3)29-18(5-2)16-8-9-17(24)21(22(16)25)23(31)15-7-10-19(26)28-13-15/h7-10,13-14,18,29H,4-6,11-12H2,1-3H3,(H2,26,28)(H,27,30)/t14-,18+/m0/s1
InChIKeyMLXPQFRBWVEBLO-KBXCAEBGSA-N
XLogP4.42
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide with MolForge

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Related Compounds

[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenyl]-(6-amino-3-pyridinyl)methanone;hydrochloride
CID 140666617
3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
CID 78116848
N'-[1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]cyclopentanecarbohydrazide
CID 140666600
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
CID 142721064
(3S)-3-[[(1R)-1-[4-chloro-3-(3-cyanobenzoyl)-2-fluorophenyl]propyl]amino]butanamide;molecular hydrogen
CID 161416596
[3-(1-aminopropyl)-2-fluoro-6-methoxyphenyl]-(6-amino-3-pyridinyl)methanone
CID 123175319
tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
CID 123916563
tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
CID 123996420
6-amino-N-butan-2-ylpyridine-3-carboxamide
CID 62072773
(3R)-3-[[(1R)-1-[3-(4-amino-3-methylphenoxy)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
CID 71556731
3-[1-(2,4-dichlorophenyl)propylamino]butanamide
CID 113342534
6-amino-N-ethylpyridine-3-carboxamide
CID 62073744

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide?
The IUPAC name of (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide (CID 161391780) is (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide.
What is the SMILES notation for (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide?
The canonical SMILES for (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide is CCCCNC(=O)C[C@H](C)N[C@H](CC)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F.
What is the InChIKey of (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide?
The InChIKey is MLXPQFRBWVEBLO-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H30ClFN4O2/c1-4-6-11-27-20(30)12-14(3)29-18(5-2)16-8-9-17(24)21(22(16)25)23(31)15-7-10-19(26)28-13-15/h7-10,13-14,18,29H,4-6,11-12H2,1-3H3,(H2,26,28)(H,27,30)/t14-,18+/m0/s1.
What are the key properties of (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide?
(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide has a molecular weight of 448.97 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]-N-butylbutanamide is sourced from PubChem (CID 161391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).