(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H29FN4O4S — CID 90443250

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H29FN4O4S/c27-24-15-18(17-4-7-23(8-5-17)36(33,34)31-9-11-35-12-10-31)1-2-19(24)13-22(16-28)30-26(32)25-20-3-6-21(14-20)29-25/h1-2,4-5,7-8,15,20-22,25,29H,3,6,9-14H2,(H,30,32)/t20-,21+,22-,25-/m0/s1
InChIKeyJKOMQLYGPOVMIW-MTQWNXOMSA-N
MW512.61 g/mol
LogP2.20
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90443250) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90443250
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H29FN4O4S/c27-24-15-18(17-4-7-23(8-5-17)36(33,34)31-9-11-35-12-10-31)1-2-19(24)13-22(16-28)30-26(32)25-20-3-6-21(14-20)29-25/h1-2,4-5,7-8,15,20-22,25,29H,3,6,9-14H2,(H,30,32)/t20-,21+,22-,25-/m0/s1
InChIKeyJKOMQLYGPOVMIW-MTQWNXOMSA-N
XLogP2.20
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430700
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)furan-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430829
N-[1-cyano-2-[2-fluoro-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123796853
N-[2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123591513
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276419

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90443250) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JKOMQLYGPOVMIW-MTQWNXOMSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c27-24-15-18(17-4-7-23(8-5-17)36(33,34)31-9-11-35-12-10-31)1-2-19(24)13-22(16-28)30-26(32)25-20-3-6-21(14-20)29-25/h1-2,4-5,7-8,15,20-22,25,29H,3,6,9-14H2,(H,30,32)/t20-,21+,22-,25-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.20, 7 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)-1-cyano-2-[2-fluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90443250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).