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

C27H29FN4O3 — CID 90430344

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H29FN4O3/c28-24-15-19(17-1-3-18(4-2-17)27(34)32-9-11-35-12-10-32)5-6-20(24)13-23(16-29)31-26(33)25-21-7-8-22(14-21)30-25/h1-6,15,21-23,25,30H,7-14H2,(H,31,33)/t21-,22+,23-,25-/m0/s1
InChIKeyKFKUTDHWQWJWKQ-AANQFLQQSA-N
MW476.55 g/mol
LogP2.66
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430344) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]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-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430344
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H29FN4O3/c28-24-15-19(17-1-3-18(4-2-17)27(34)32-9-11-35-12-10-32)5-6-20(24)13-23(16-29)31-26(33)25-21-7-8-22(14-21)30-25/h1-6,15,21-23,25,30H,7-14H2,(H,31,33)/t21-,22+,23-,25-/m0/s1
InChIKeyKFKUTDHWQWJWKQ-AANQFLQQSA-N
XLogP2.66
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]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-[4-(morpholine-4-carbonyl)phenyl]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-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430344) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]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-(morpholine-4-carbonyl)phenyl]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-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(C(=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-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KFKUTDHWQWJWKQ-AANQFLQQSA-N. The full InChI is InChI=1S/C27H29FN4O3/c28-24-15-19(17-1-3-18(4-2-17)27(34)32-9-11-35-12-10-32)5-6-20(24)13-23(16-29)31-26(33)25-21-7-8-22(14-21)30-25/h1-6,15,21-23,25,30H,7-14H2,(H,31,33)/t21-,22+,23-,25-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).