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

C25H20F5N3O2 — CID 166979026

IUPAC(1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1cncc(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)c1
InChIInChI=1S/C25H20F5N3O2/c1-12-6-15(11-31-10-12)24(35)33-20-5-4-14(20)7-21(33)23(34)32-22(13-2-3-13)16-8-19(27)17(9-18(16)26)25(28,29)30/h6,8-11,13-14,20-22H,2-3,7H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1
InChIKeyXFLAMAPZRVAAJE-ISQWPPNESA-N
MW489.44 g/mol
LogP4.17
Rot. Bonds5

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

(1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 166979026) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID166979026
Molecular FormulaC25H20F5N3O2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name(1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1cncc(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)c1
InChIInChI=1S/C25H20F5N3O2/c1-12-6-15(11-31-10-12)24(35)33-20-5-4-14(20)7-21(33)23(34)32-22(13-2-3-13)16-8-19(27)17(9-18(16)26)25(28,29)30/h6,8-11,13-14,20-22H,2-3,7H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1
InChIKeyXFLAMAPZRVAAJE-ISQWPPNESA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 166979026) is (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is Cc1cncc(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)c1.
What is the InChIKey of (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is XFLAMAPZRVAAJE-ISQWPPNESA-N. The full InChI is InChI=1S/C25H20F5N3O2/c1-12-6-15(11-31-10-12)24(35)33-20-5-4-14(20)7-21(33)23(34)32-22(13-2-3-13)16-8-19(27)17(9-18(16)26)25(28,29)30/h6,8-11,13-14,20-22H,2-3,7H2,1H3,(H,32,34)/t14-,20-,21-,22-/m1/s1.
What are the key properties of (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylpyridine-3-carbonyl)-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 166979026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).