(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H25FN4O2S — CID 90430265

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-28(2)23(30)20-10-16(12-31-20)13-3-4-14(19(24)9-13)7-18(11-25)27-22(29)21-15-5-6-17(8-15)26-21/h3-4,9-10,12,15,17-18,21,26H,5-8H2,1-2H3,(H,27,29)/t15-,17+,18-,21-/m0/s1
InChIKeyBMZNBIDFQPNVPA-DKXUYOFUSA-N
MW440.54 g/mol
LogP2.95
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430265) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430265
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C23H25FN4O2S/c1-28(2)23(30)20-10-16(12-31-20)13-3-4-14(19(24)9-13)7-18(11-25)27-22(29)21-15-5-6-17(8-15)26-21/h3-4,9-10,12,15,17-18,21,26H,5-8H2,1-2H3,(H,27,29)/t15-,17+,18-,21-/m0/s1
InChIKeyBMZNBIDFQPNVPA-DKXUYOFUSA-N
XLogP2.95
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]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-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430265) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C)C(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is BMZNBIDFQPNVPA-DKXUYOFUSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-28(2)23(30)20-10-16(12-31-20)13-3-4-14(19(24)9-13)7-18(11-25)27-22(29)21-15-5-6-17(8-15)26-21/h3-4,9-10,12,15,17-18,21,26H,5-8H2,1-2H3,(H,27,29)/t15-,17+,18-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 2.95, 6 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)-1-cyano-2-[4-[5-(dimethylcarbamoyl)thiophen-3-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).