(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H27FN4O3S — CID 90430671

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H27FN4O3S/c26-21-11-15(18-12-22(34-14-18)25(32)30-5-7-33-8-6-30)1-2-16(21)9-20(13-27)29-24(31)23-17-3-4-19(10-17)28-23/h1-2,11-12,14,17,19-20,23,28H,3-10H2,(H,29,31)/t17-,19+,20-,23-/m0/s1
InChIKeyGNRZSULABSHVGF-USKVXJDGSA-N
MW482.58 g/mol
LogP2.72
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430671) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430671
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H27FN4O3S/c26-21-11-15(18-12-22(34-14-18)25(32)30-5-7-33-8-6-30)1-2-16(21)9-20(13-27)29-24(31)23-17-3-4-19(10-17)28-23/h1-2,11-12,14,17,19-20,23,28H,3-10H2,(H,29,31)/t17-,19+,20-,23-/m0/s1
InChIKeyGNRZSULABSHVGF-USKVXJDGSA-N
XLogP2.72
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-yl]phenyl]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-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430671) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-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)thiophen-3-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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCOCC3)c2)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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GNRZSULABSHVGF-USKVXJDGSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c26-21-11-15(18-12-22(34-14-18)25(32)30-5-7-33-8-6-30)1-2-16(21)9-20(13-27)29-24(31)23-17-3-4-19(10-17)28-23/h1-2,11-12,14,17,19-20,23,28H,3-10H2,(H,29,31)/t17-,19+,20-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(morpholine-4-carbonyl)thiophen-3-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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 2.72, 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)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).