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

C22H26FN5O — CID 90430348

IUPAC(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)n1cc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C22H26FN5O/c1-13(2)28-12-17(11-25-28)14-3-4-15(20(23)9-14)7-19(10-24)27-22(29)21-16-5-6-18(8-16)26-21/h3-4,9,11-13,16,18-19,21,26H,5-8H2,1-2H3,(H,27,29)/t16-,18+,19?,21-/m0/s1
InChIKeyKPULTUVWNZBBGM-PLPRGGQXSA-N
MW395.48 g/mol
LogP2.96
Rot. Bonds6

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

(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430348) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430348
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)n1cc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C22H26FN5O/c1-13(2)28-12-17(11-25-28)14-3-4-15(20(23)9-14)7-19(10-24)27-22(29)21-16-5-6-18(8-16)26-21/h3-4,9,11-13,16,18-19,21,26H,5-8H2,1-2H3,(H,27,29)/t16-,18+,19?,21-/m0/s1
InChIKeyKPULTUVWNZBBGM-PLPRGGQXSA-N
XLogP2.96
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430348) is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)n1cc(-c2ccc(CC(C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KPULTUVWNZBBGM-PLPRGGQXSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-13(2)28-12-17(11-25-28)14-3-4-15(20(23)9-14)7-19(10-24)27-22(29)21-16-5-6-18(8-16)26-21/h3-4,9,11-13,16,18-19,21,26H,5-8H2,1-2H3,(H,27,29)/t16-,18+,19?,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).