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

C21H21FN4O3 — CID 90430248

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(N)=O)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H21FN4O3/c22-16-9-12(17-5-6-18(29-17)20(24)27)2-1-11(16)7-15(10-23)26-21(28)19-13-3-4-14(8-13)25-19/h1-2,5-6,9,13-15,19,25H,3-4,7-8H2,(H2,24,27)(H,26,28)/t13-,14+,15-,19-/m0/s1
InChIKeyQWPJDKJCATZPMT-YGTYGHESSA-N
MW396.42 g/mol
LogP1.88
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430248) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-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-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430248
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(N)=O)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H21FN4O3/c22-16-9-12(17-5-6-18(29-17)20(24)27)2-1-11(16)7-15(10-23)26-21(28)19-13-3-4-14(8-13)25-19/h1-2,5-6,9,13-15,19,25H,3-4,7-8H2,(H2,24,27)(H,26,28)/t13-,14+,15-,19-/m0/s1
InChIKeyQWPJDKJCATZPMT-YGTYGHESSA-N
XLogP1.88
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-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-(5-carbamoylfuran-2-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-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430248) is (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-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-carbamoylfuran-2-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-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(C(N)=O)o2)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-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QWPJDKJCATZPMT-YGTYGHESSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-16-9-12(17-5-6-18(29-17)20(24)27)2-1-11(16)7-15(10-23)26-21(28)19-13-3-4-14(8-13)25-19/h1-2,5-6,9,13-15,19,25H,3-4,7-8H2,(H2,24,27)(H,26,28)/t13-,14+,15-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(5-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 1.88, 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-carbamoylfuran-2-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).