(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H25FN4O2 — CID 90414333

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21
InChIInChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1
InChIKeyMNEOBAAFLAQMKF-VKDGWMQASA-N
MW432.50 g/mol
LogP2.70
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90414333) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-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-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90414333
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21
InChIInChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1
InChIKeyMNEOBAAFLAQMKF-VKDGWMQASA-N
XLogP2.70
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-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-(1-methyl-2-oxo-3H-indol-6-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-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90414333) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-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-(1-methyl-2-oxo-3H-indol-6-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-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is MNEOBAAFLAQMKF-VKDGWMQASA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90414333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).