(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

C25H27FN4O4 — CID 90430829

IUPAC(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
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H27FN4O4/c26-20-13-16(21-5-6-22(34-21)25(32)30-7-9-33-10-8-30)2-1-15(20)11-19(14-27)29-24(31)23-17-3-4-18(12-17)28-23/h1-2,5-6,13,17-19,23,28H,3-4,7-12H2,(H,29,31)/t17-,18+,19-,23-/m0/s1
InChIKeyQLIQIELZFMSNMZ-YWNPBTLJSA-N
MW466.51 g/mol
LogP2.25
Rot. Bonds6

About (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

(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 (PubChem CID 90430829) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90430829
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H27FN4O4/c26-20-13-16(21-5-6-22(34-21)25(32)30-7-9-33-10-8-30)2-1-15(20)11-19(14-27)29-24(31)23-17-3-4-18(12-17)28-23/h1-2,5-6,13,17-19,23,28H,3-4,7-12H2,(H,29,31)/t17-,18+,19-,23-/m0/s1
InChIKeyQLIQIELZFMSNMZ-YWNPBTLJSA-N
XLogP2.25
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

Furan-2-carboxamide deriv., 17
CID 44236903
Furan-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10938777
Furan-2-carboxamide deriv., 14
CID 44236900
5-Morpholin-4-ylmethyl-furan-2-carboxylic acid [cyclohexylcarbamoyl-(4-fluoro-phenyl)-methyl]-(3-morpholin-4-yl-propyl)-amide
CID 3174464
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 3180628
N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373894
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-5-phenylfuran-2-carboxamide
CID 91800694
5-(4-acetylphenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 4880314
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)furan-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430227
(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430248
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(5-methylfuran-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430579
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(furan-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)o2)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-[5-(morpholine-4-carbonyl)furan-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QLIQIELZFMSNMZ-YWNPBTLJSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-20-13-16(21-5-6-22(34-21)25(32)30-7-9-33-10-8-30)2-1-15(20)11-19(14-27)29-24(31)23-17-3-4-18(12-17)28-23/h1-2,5-6,13,17-19,23,28H,3-4,7-12H2,(H,29,31)/t17-,18+,19-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.51 g/mol, XLogP of 2.25, 6 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-[5-(morpholine-4-carbonyl)furan-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).