(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H19F4N5O — CID 90430861

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C(F)(F)F)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H19F4N5O/c21-17-7-16(29-10-13(9-26-29)20(22,23)24)4-2-11(17)5-15(8-25)28-19(30)18-12-1-3-14(6-12)27-18/h2,4,7,9-10,12,14-15,18,27H,1,3,5-6H2,(H,28,30)/t12-,14+,15-,18-/m0/s1
InChIKeyKLUIZDATHDMRJM-OGIUKLMXSA-N
MW421.40 g/mol
LogP2.72
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430861) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430861
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-n2cc(C(F)(F)F)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H19F4N5O/c21-17-7-16(29-10-13(9-26-29)20(22,23)24)4-2-11(17)5-15(8-25)28-19(30)18-12-1-3-14(6-12)27-18/h2,4,7,9-10,12,14-15,18,27H,1,3,5-6H2,(H,28,30)/t12-,14+,15-,18-/m0/s1
InChIKeyKLUIZDATHDMRJM-OGIUKLMXSA-N
XLogP2.72
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430861) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-n2cc(C(F)(F)F)cn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KLUIZDATHDMRJM-OGIUKLMXSA-N. The full InChI is InChI=1S/C20H19F4N5O/c21-17-7-16(29-10-13(9-26-29)20(22,23)24)4-2-11(17)5-15(8-25)28-19(30)18-12-1-3-14(6-12)27-18/h2,4,7,9-10,12,14-15,18,27H,1,3,5-6H2,(H,28,30)/t12-,14+,15-,18-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).