(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

C26H29FN4O3S — CID 90430386

IUPAC(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
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)NC3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H29FN4O3S/c27-22-11-15(18-12-23(35-14-18)25(32)30-19-5-7-34-8-6-19)1-2-16(22)9-21(13-28)31-26(33)24-17-3-4-20(10-17)29-24/h1-2,11-12,14,17,19-21,24,29H,3-10H2,(H,30,32)(H,31,33)/t17-,20+,21-,24-/m0/s1
InChIKeyUPLHVYVHWWQDBR-QELHCHSZSA-N
MW496.61 g/mol
LogP3.15
Rot. Bonds7

About (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

(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 (PubChem CID 90430386) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90430386
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(-c2csc(C(=O)NC3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H29FN4O3S/c27-22-11-15(18-12-23(35-14-18)25(32)30-19-5-7-34-8-6-19)1-2-16(22)9-21(13-28)31-26(33)24-17-3-4-20(10-17)29-24/h1-2,11-12,14,17,19-21,24,29H,3-10H2,(H,30,32)(H,31,33)/t17-,20+,21-,24-/m0/s1
InChIKeyUPLHVYVHWWQDBR-QELHCHSZSA-N
XLogP3.15
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 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-(oxan-4-ylcarbamoyl)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-(oxan-4-ylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430386) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(-c2csc(C(=O)NC3CCOCC3)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-(oxan-4-ylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UPLHVYVHWWQDBR-QELHCHSZSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c27-22-11-15(18-12-23(35-14-18)25(32)30-19-5-7-34-8-6-19)1-2-16(22)9-21(13-28)31-26(33)24-17-3-4-20(10-17)29-24/h1-2,11-12,14,17,19-21,24,29H,3-10H2,(H,30,32)(H,31,33)/t17-,20+,21-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.61 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 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-(oxan-4-ylcarbamoyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).