7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C27H30F2N6O — CID 145371801

IUPAC7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cccc(OC(F)F)c2)c2n[nH]nc2n1
InChIInChI=1S/C27H30F2N6O/c28-27(29)36-21-8-4-7-19(15-21)22(23-16-24(30)32-26-25(23)33-35-34-26)13-14-31-20-11-9-18(10-12-20)17-5-2-1-3-6-17/h1-8,15-16,18,20,22,27,31H,9-14H2,(H3,30,32,33,34,35)
InChIKeyYKNNRUXSUMFMAQ-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.37
Rot. Bonds9

About 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 145371801) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID145371801
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cccc(OC(F)F)c2)c2n[nH]nc2n1
InChIInChI=1S/C27H30F2N6O/c28-27(29)36-21-8-4-7-19(15-21)22(23-16-24(30)32-26-25(23)33-35-34-26)13-14-31-20-11-9-18(10-12-20)17-5-2-1-3-6-17/h1-8,15-16,18,20,22,27,31H,9-14H2,(H3,30,32,33,34,35)
InChIKeyYKNNRUXSUMFMAQ-UHFFFAOYSA-N
XLogP5.37
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
5-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186487
2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 4602899
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 6419809
N-((1-ethylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 25025645
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413
(1-Methyl-piperidin-4-ylmethyl)-[3-(3-trifluoromethoxy-phenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl]-amine
CID 53372540
N-(7-azaspiro[3.5]nonan-2-yl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372669
N-(7-azaspiro[3.5]nonan-2-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372670
N-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372791
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 57391625

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 145371801) is 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCNC2CCC(c3ccccc3)CC2)c2cccc(OC(F)F)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is YKNNRUXSUMFMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c28-27(29)36-21-8-4-7-19(15-21)22(23-16-24(30)32-26-25(23)33-35-34-26)13-14-31-20-11-9-18(10-12-20)17-5-2-1-3-6-17/h1-8,15-16,18,20,22,27,31H,9-14H2,(H3,30,32,33,34,35).
What are the key properties of 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 492.57 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-(difluoromethoxy)phenyl]-3-[(4-phenylcyclohexyl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 145371801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).