(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H22FN5O — CID 90430365

IUPAC(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1[nH]ncc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-11-17(10-23-26-11)12-2-3-13(18(21)8-12)6-16(9-22)25-20(27)19-14-4-5-15(7-14)24-19/h2-3,8,10,14-16,19,24H,4-7H2,1H3,(H,23,26)(H,25,27)/t14-,15+,16?,19-/m0/s1
InChIKeyUAZOLMHPMQIHBG-IEBWDACRSA-N
MW367.43 g/mol
LogP2.22
Rot. Bonds5

About (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430365) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430365
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1[nH]ncc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C20H22FN5O/c1-11-17(10-23-26-11)12-2-3-13(18(21)8-12)6-16(9-22)25-20(27)19-14-4-5-15(7-14)24-19/h2-3,8,10,14-16,19,24H,4-7H2,1H3,(H,23,26)(H,25,27)/t14-,15+,16?,19-/m0/s1
InChIKeyUAZOLMHPMQIHBG-IEBWDACRSA-N
XLogP2.22
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-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-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430365) is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1[nH]ncc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UAZOLMHPMQIHBG-IEBWDACRSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-11-17(10-23-26-11)12-2-3-13(18(21)8-12)6-16(9-22)25-20(27)19-14-4-5-15(7-14)24-19/h2-3,8,10,14-16,19,24H,4-7H2,1H3,(H,23,26)(H,25,27)/t14-,15+,16?,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).