N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide

C24H21F3N6O2 — CID 123640934

IUPACN-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncc(C#Cc2ccnc(NC(=O)Nc3ccc(CN)c(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C24H21F3N6O2/c1-14-9-17(13-30-22(14)31-15(2)34)4-3-16-7-8-29-21(10-16)33-23(35)32-19-6-5-18(12-28)20(11-19)24(25,26)27/h5-11,13H,12,28H2,1-2H3,(H,30,31,34)(H2,29,32,33,35)
InChIKeyVSSLIZMLZZZCIV-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.26
Rot. Bonds4

About N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide

N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide (PubChem CID 123640934) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide
PubChem CID123640934
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC NameN-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncc(C#Cc2ccnc(NC(=O)Nc3ccc(CN)c(C(F)(F)F)c3)c2)cc1C
InChIInChI=1S/C24H21F3N6O2/c1-14-9-17(13-30-22(14)31-15(2)34)4-3-16-7-8-29-21(10-16)33-23(35)32-19-6-5-18(12-28)20(11-19)24(25,26)27/h5-11,13H,12,28H2,1-2H3,(H,30,31,34)(H2,29,32,33,35)
InChIKeyVSSLIZMLZZZCIV-UHFFFAOYSA-N
XLogP4.26
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123481441
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
CID 123687280
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-2-pyridinyl]urea
CID 123998810
1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123616590
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
CID 123619558
1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123496306
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide
CID 65485514
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 114873414
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
CID 144888954
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 65484926

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide (CID 123640934) is N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide is CC(=O)Nc1ncc(C#Cc2ccnc(NC(=O)Nc3ccc(CN)c(C(F)(F)F)c3)c2)cc1C.
What is the InChIKey of N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide?
The InChIKey is VSSLIZMLZZZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-14-9-17(13-30-22(14)31-15(2)34)4-3-16-7-8-29-21(10-16)33-23(35)32-19-6-5-18(12-28)20(11-19)24(25,26)27/h5-11,13H,12,28H2,1-2H3,(H,30,31,34)(H2,29,32,33,35).
What are the key properties of N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide?
N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide has a molecular weight of 482.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]-4-pyridinyl]ethynyl]-3-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 123640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).