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

C23H28FN5O — CID 90430551

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)n1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C23H28FN5O/c1-23(2,3)29-13-17(12-26-29)14-4-5-15(20(24)10-14)8-19(11-25)28-22(30)21-16-6-7-18(9-16)27-21/h4-5,10,12-13,16,18-19,21,27H,6-9H2,1-3H3,(H,28,30)/t16-,18+,19-,21-/m0/s1
InChIKeyHVHUNYHQWGGPMT-KRQVXIAISA-N
MW409.51 g/mol
LogP3.14
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430551) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430551
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)n1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1
InChIInChI=1S/C23H28FN5O/c1-23(2,3)29-13-17(12-26-29)14-4-5-15(20(24)10-14)8-19(11-25)28-22(30)21-16-6-7-18(9-16)27-21/h4-5,10,12-13,16,18-19,21,27H,6-9H2,1-3H3,(H,28,30)/t16-,18+,19-,21-/m0/s1
InChIKeyHVHUNYHQWGGPMT-KRQVXIAISA-N
XLogP3.14
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430551) is (1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)(C)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-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HVHUNYHQWGGPMT-KRQVXIAISA-N. The full InChI is InChI=1S/C23H28FN5O/c1-23(2,3)29-13-17(12-26-29)14-4-5-15(20(24)10-14)8-19(11-25)28-22(30)21-16-6-7-18(9-16)27-21/h4-5,10,12-13,16,18-19,21,27H,6-9H2,1-3H3,(H,28,30)/t16-,18+,19-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).