(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H26F5N3O3 — CID 154599636

IUPAC(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2C(C(N)=O)CC3C[C@]32C(c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c(C(C)O)cn1
InChIInChI=1S/C26H26F5N3O3/c1-11-5-15(17(10-33-11)12(2)35)24(37)34-21(23(32)36)6-14-9-25(14,34)22(13-3-4-13)16-7-20(28)18(8-19(16)27)26(29,30)31/h5,7-8,10,12-14,21-22,35H,3-4,6,9H2,1-2H3,(H2,32,36)/t12?,14?,21?,22?,25-/m1/s1
InChIKeyZYWOQRKMTQPVAQ-SSKZRZMWSA-N
MW523.50 g/mol
LogP4.39
Rot. Bonds6

About (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 154599636) has the molecular formula C26H26F5N3O3 and a molecular weight of 523.50 g/mol. Its IUPAC name is (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID154599636
Molecular FormulaC26H26F5N3O3
Molecular Weight523.50 g/mol
Exact Mass523.19
IUPAC Name(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2C(C(N)=O)CC3C[C@]32C(c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c(C(C)O)cn1
InChIInChI=1S/C26H26F5N3O3/c1-11-5-15(17(10-33-11)12(2)35)24(37)34-21(23(32)36)6-14-9-25(14,34)22(13-3-4-13)16-7-20(28)18(8-19(16)27)26(29,30)31/h5,7-8,10,12-14,21-22,35H,3-4,6,9H2,1-2H3,(H2,32,36)/t12?,14?,21?,22?,25-/m1/s1
InChIKeyZYWOQRKMTQPVAQ-SSKZRZMWSA-N
XLogP4.39
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 154599636) is (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(C(=O)N2C(C(N)=O)CC3C[C@]32C(c2cc(F)c(C(F)(F)F)cc2F)C2CC2)c(C(C)O)cn1.
What is the InChIKey of (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZYWOQRKMTQPVAQ-SSKZRZMWSA-N. The full InChI is InChI=1S/C26H26F5N3O3/c1-11-5-15(17(10-33-11)12(2)35)24(37)34-21(23(32)36)6-14-9-25(14,34)22(13-3-4-13)16-7-20(28)18(8-19(16)27)26(29,30)31/h5,7-8,10,12-14,21-22,35H,3-4,6,9H2,1-2H3,(H2,32,36)/t12?,14?,21?,22?,25-/m1/s1.
What are the key properties of (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 523.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-[5-(1-hydroxyethyl)-2-methylpyridine-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 154599636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).