N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide

C25H23ClFN5O — CID 70660142

IUPACN-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C25H23ClFN5O/c1-32(2)12-10-25(33)31-24-15-28-11-9-21(24)30-22-14-23(18-13-16(26)7-8-19(18)27)29-20-6-4-3-5-17(20)22/h3-9,11,13-15H,10,12H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyMCPYWOYYXZAKMH-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.72
Rot. Bonds7

About N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide

N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide (PubChem CID 70660142) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide
PubChem CID70660142
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC NameN-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C25H23ClFN5O/c1-32(2)12-10-25(33)31-24-15-28-11-9-21(24)30-22-14-23(18-13-16(26)7-8-19(18)27)29-20-6-4-3-5-17(20)22/h3-9,11,13-15H,10,12H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyMCPYWOYYXZAKMH-UHFFFAOYSA-N
XLogP5.72
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]pyridine-4-carboxamide
CID 70660095
[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol
CID 70661362
2-(5-chloro-2-fluorophenyl)-N-(pyridin-3-ylmethyl)quinolin-4-amine
CID 70660144
N-[2-(2,5-dichlorophenyl)quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 3420186
methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
CID 53372324
2-(5-chloro-2-fluorophenyl)-4-isoquinolin-4-ylquinoline
CID 67365445
N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide
CID 164546138
2-(2-fluorophenyl)-N-pyridin-4-ylquinolin-4-amine
CID 52919256
2-N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]pyridine-2,4-diamine
CID 70660140
4-[[6-(5-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 155532120
2-(5-chloro-2-fluorophenyl)-4-(2-methylimidazo[4,5-c]pyridin-1-yl)quinoline
CID 70660180
2-(2-chloro-5-fluorophenyl)-N-pyridin-4-ylquinolin-4-amine
CID 70660103

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide (CID 70660142) is N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)Nc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide?
The InChIKey is MCPYWOYYXZAKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-32(2)12-10-25(33)31-24-15-28-11-9-21(24)30-22-14-23(18-13-16(26)7-8-19(18)27)29-20-6-4-3-5-17(20)22/h3-9,11,13-15H,10,12H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide?
N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide has a molecular weight of 463.94 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 70660142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).