(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

C25H22F5N3O2 — CID 154990954

IUPAC(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(C(F)(F)F)cc3F)C3CC3)C[C@H]3C=C[C@H]32)ccn1
InChIInChI=1S/C25H22F5N3O2/c1-12-8-15(6-7-31-12)24(35)33-20-5-4-14(20)9-21(33)23(34)32-22(13-2-3-13)16-10-19(27)17(11-18(16)26)25(28,29)30/h4-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1
InChIKeyDVWQCZKGARXWRS-ISQWPPNESA-N
MW491.46 g/mol
LogP4.72
Rot. Bonds5

About (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (PubChem CID 154990954) has the molecular formula C25H22F5N3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
PubChem CID154990954
Molecular FormulaC25H22F5N3O2
Molecular Weight491.46 g/mol
Exact Mass491.16
IUPAC Name(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(C(F)(F)F)cc3F)C3CC3)C[C@H]3C=C[C@H]32)ccn1
InChIInChI=1S/C25H22F5N3O2/c1-12-8-15(6-7-31-12)24(35)33-20-5-4-14(20)9-21(33)23(34)32-22(13-2-3-13)16-10-19(27)17(11-18(16)26)25(28,29)30/h4-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1
InChIKeyDVWQCZKGARXWRS-ISQWPPNESA-N
XLogP4.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide with MolForge

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Related Compounds

6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide
CID 24991044
6-benzyl-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 132186011
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 3
CID 71463527
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
CID 146020610
N-cyclopropyl-3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 154699462
N-Ethyl-4-[phenyl-(8-pyridin-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44307066
[(1S)-1-[[(2S)-3-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 71716676
4-fluoro-N-[(1R)-2,2,2-trifluoro-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]benzamide
CID 145977793
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-2-carboxamide
CID 2986895

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The IUPAC name of (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (CID 154990954) is (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.
What is the SMILES notation for (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The canonical SMILES for (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is Cc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(C(F)(F)F)cc3F)C3CC3)C[C@H]3C=C[C@H]32)ccn1.
What is the InChIKey of (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
The InChIKey is DVWQCZKGARXWRS-ISQWPPNESA-N. The full InChI is InChI=1S/C25H22F5N3O2/c1-12-8-15(6-7-31-12)24(35)33-20-5-4-14(20)9-21(33)23(34)32-22(13-2-3-13)16-10-19(27)17(11-18(16)26)25(28,29)30/h4-8,10-11,13-14,20-22H,2-3,9H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1.
What are the key properties of (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?
(1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylpyridine-4-carbonyl)-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is sourced from PubChem (CID 154990954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).