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

C24H28FN5O2 — CID 90443268

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)CC(=O)n1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C24H28FN5O2/c1-14(2)7-22(31)30-13-18(12-27-30)15-3-4-16(21(25)10-15)8-20(11-26)29-24(32)23-17-5-6-19(9-17)28-23/h3-4,10,12-14,17,19-20,23,28H,5-9H2,1-2H3,(H,29,32)/t17-,19+,20-,23-/m0/s1
InChIKeyHRUNAKRSSYTYRA-USKVXJDGSA-N
MW437.52 g/mol
LogP3.07
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90443268) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-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-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90443268
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)CC(=O)n1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C24H28FN5O2/c1-14(2)7-22(31)30-13-18(12-27-30)15-3-4-16(21(25)10-15)8-20(11-26)29-24(32)23-17-5-6-19(9-17)28-23/h3-4,10,12-14,17,19-20,23,28H,5-9H2,1-2H3,(H,29,32)/t17-,19+,20-,23-/m0/s1
InChIKeyHRUNAKRSSYTYRA-USKVXJDGSA-N
XLogP3.07
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-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-[1-(3-methylbutanoyl)pyrazol-4-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-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90443268) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-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-[1-(3-methylbutanoyl)pyrazol-4-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-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)CC(=O)n1cc(-c2ccc(C[C@@H](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-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HRUNAKRSSYTYRA-USKVXJDGSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-14(2)7-22(31)30-13-18(12-27-30)15-3-4-16(21(25)10-15)8-20(11-26)29-24(32)23-17-5-6-19(9-17)28-23/h3-4,10,12-14,17,19-20,23,28H,5-9H2,1-2H3,(H,29,32)/t17-,19+,20-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(3-methylbutanoyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90443268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).