N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide

C28H30F3N9O3 — CID 146527470

IUPACN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(C5CC5)ccn4)nn3)nn2)c1
InChIInChI=1S/C28H30F3N9O3/c1-28(30,31)43-23-4-2-3-18(11-23)13-33-26(41)25-17-40(38-36-25)15-21(29)8-10-39-16-24(35-37-39)27(42)34-14-22-12-20(7-9-32-22)19-5-6-19/h2-4,7,9,11-12,16-17,19,21H,5-6,8,10,13-15H2,1H3,(H,33,41)(H,34,42)
InChIKeyBXZOEIIGHQXCCB-UHFFFAOYSA-N
MW597.60 g/mol
LogP3.42
Rot. Bonds14

About N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide

N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide (PubChem CID 146527470) has the molecular formula C28H30F3N9O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
PubChem CID146527470
Molecular FormulaC28H30F3N9O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC NameN-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(C5CC5)ccn4)nn3)nn2)c1
InChIInChI=1S/C28H30F3N9O3/c1-28(30,31)43-23-4-2-3-18(11-23)13-33-26(41)25-17-40(38-36-25)15-21(29)8-10-39-16-24(35-37-39)27(42)34-14-22-12-20(7-9-32-22)19-5-6-19/h2-4,7,9,11-12,16-17,19,21H,5-6,8,10,13-15H2,1H3,(H,33,41)(H,34,42)
InChIKeyBXZOEIIGHQXCCB-UHFFFAOYSA-N
XLogP3.42
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118646439
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118653282
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640150
methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118640404
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
CID 146527768
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 159858370

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide (CID 146527470) is N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CC(F)CCn3cc(C(=O)NCc4cc(C5CC5)ccn4)nn3)nn2)c1.
What is the InChIKey of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
The InChIKey is BXZOEIIGHQXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O3/c1-28(30,31)43-23-4-2-3-18(11-23)13-33-26(41)25-17-40(38-36-25)15-21(29)8-10-39-16-24(35-37-39)27(42)34-14-22-12-20(7-9-32-22)19-5-6-19/h2-4,7,9,11-12,16-17,19,21H,5-6,8,10,13-15H2,1H3,(H,33,41)(H,34,42).
What are the key properties of N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide?
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide has a molecular weight of 597.60 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide is sourced from PubChem (CID 146527470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).