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

C23H27FN6O2 — CID 91937189

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)NCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C23H27FN6O2/c1-14(31)26-6-7-30-13-18(12-27-30)15-2-3-16(21(24)10-15)8-20(11-25)29-23(32)22-17-4-5-19(9-17)28-22/h2-3,10,12-13,17,19-20,22,28H,4-9H2,1H3,(H,26,31)(H,29,32)/t17-,19+,20-,22-/m0/s1
InChIKeyAZUWHWHOUQWSGG-UFGBVDADSA-N
MW438.51 g/mol
LogP1.52
Rot. Bonds8

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

(1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 91937189) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-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-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID91937189
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)NCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C23H27FN6O2/c1-14(31)26-6-7-30-13-18(12-27-30)15-2-3-16(21(24)10-15)8-20(11-25)29-23(32)22-17-4-5-19(9-17)28-22/h2-3,10,12-13,17,19-20,22,28H,4-9H2,1H3,(H,26,31)(H,29,32)/t17-,19+,20-,22-/m0/s1
InChIKeyAZUWHWHOUQWSGG-UFGBVDADSA-N
XLogP1.52
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-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-(2-acetamidoethyl)pyrazol-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-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 91937189) is (1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-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-(2-acetamidoethyl)pyrazol-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-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)NCCn1cc(-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-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AZUWHWHOUQWSGG-UFGBVDADSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-14(31)26-6-7-30-13-18(12-27-30)15-2-3-16(21(24)10-15)8-20(11-25)29-23(32)22-17-4-5-19(9-17)28-22/h2-3,10,12-13,17,19-20,22,28H,4-9H2,1H3,(H,26,31)(H,29,32)/t17-,19+,20-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 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-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 91937189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).