(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H21FN4O2S — CID 90430439

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C(N)=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H21FN4O2S/c22-17-7-11(14-8-18(20(24)27)29-10-14)1-2-12(17)5-16(9-23)26-21(28)19-13-3-4-15(6-13)25-19/h1-2,7-8,10,13,15-16,19,25H,3-6H2,(H2,24,27)(H,26,28)/t13-,15+,16-,19-/m0/s1
InChIKeyPPGCNUWVAWUDDJ-YBKUAAOGSA-N
MW412.49 g/mol
LogP2.34
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430439) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430439
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C(N)=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H21FN4O2S/c22-17-7-11(14-8-18(20(24)27)29-10-14)1-2-12(17)5-16(9-23)26-21(28)19-13-3-4-15(6-13)25-19/h1-2,7-8,10,13,15-16,19,25H,3-6H2,(H2,24,27)(H,26,28)/t13-,15+,16-,19-/m0/s1
InChIKeyPPGCNUWVAWUDDJ-YBKUAAOGSA-N
XLogP2.34
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443243
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90443275
(S)-N-(1-(4-fluorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 11668034
(S)-N-(1-(2-fluorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405414
(S)-N-(1-(3,4-difluorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405455
(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
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430300
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-thiophen-2-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430301
(1R,3S,4S)-N-[2-[4-(5-acetylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430316
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(oxan-4-ylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430386
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(methylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430393
(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430394

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430439) is (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-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-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2csc(C(N)=O)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PPGCNUWVAWUDDJ-YBKUAAOGSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-17-7-11(14-8-18(20(24)27)29-10-14)1-2-12(17)5-16(9-23)26-21(28)19-13-3-4-15(6-13)25-19/h1-2,7-8,10,13,15-16,19,25H,3-6H2,(H2,24,27)(H,26,28)/t13-,15+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylthiophen-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).