(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H22FN5O2 — CID 90443158

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=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/C21H22FN5O2/c1-12(28)27-11-16(10-24-27)13-2-3-14(19(22)8-13)6-18(9-23)26-21(29)20-15-4-5-17(7-15)25-20/h2-3,8,10-11,15,17-18,20,25H,4-7H2,1H3,(H,26,29)/t15-,17+,18-,20-/m0/s1
InChIKeyYGHKDCMFTPEJME-NFBUACBFSA-N
MW395.44 g/mol
LogP2.04
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90443158) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90443158
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=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/C21H22FN5O2/c1-12(28)27-11-16(10-24-27)13-2-3-14(19(22)8-13)6-18(9-23)26-21(29)20-15-4-5-17(7-15)25-20/h2-3,8,10-11,15,17-18,20,25H,4-7H2,1H3,(H,26,29)/t15-,17+,18-,20-/m0/s1
InChIKeyYGHKDCMFTPEJME-NFBUACBFSA-N
XLogP2.04
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-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)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90443158) is (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is 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)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YGHKDCMFTPEJME-NFBUACBFSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-12(28)27-11-16(10-24-27)13-2-3-14(19(22)8-13)6-18(9-23)26-21(29)20-15-4-5-17(7-15)25-20/h2-3,8,10-11,15,17-18,20,25H,4-7H2,1H3,(H,26,29)/t15-,17+,18-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.04, 5 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)-2-[4-(1-acetylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90443158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).