(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H30FN5O2 — CID 90430321

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1=O
InChIInChI=1S/C25H30FN5O2/c1-30(2)9-10-31-15-19(6-8-23(31)32)16-3-4-17(22(26)13-16)11-21(14-27)29-25(33)24-18-5-7-20(12-18)28-24/h3-4,6,8,13,15,18,20-21,24,28H,5,7,9-12H2,1-2H3,(H,29,33)/t18-,20+,21-,24-/m0/s1
InChIKeyJCPYMYYDSFBUAQ-UQWVPHONSA-N
MW451.55 g/mol
LogP1.91
Rot. Bonds8

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430321) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430321
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C)CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1=O
InChIInChI=1S/C25H30FN5O2/c1-30(2)9-10-31-15-19(6-8-23(31)32)16-3-4-17(22(26)13-16)11-21(14-27)29-25(33)24-18-5-7-20(12-18)28-24/h3-4,6,8,13,15,18,20-21,24,28H,5,7,9-12H2,1-2H3,(H,29,33)/t18-,20+,21-,24-/m0/s1
InChIKeyJCPYMYYDSFBUAQ-UQWVPHONSA-N
XLogP1.91
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[1-cyano-2-[4-(1,4-dimethylimidazol-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123941550
N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276419
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[1-cyano-2-[2-fluoro-4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123643797
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430865
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123414218

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430321) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C)CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1=O.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JCPYMYYDSFBUAQ-UQWVPHONSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-30(2)9-10-31-15-19(6-8-23(31)32)16-3-4-17(22(26)13-16)11-21(14-27)29-25(33)24-18-5-7-20(12-18)28-24/h3-4,6,8,13,15,18,20-21,24,28H,5,7,9-12H2,1-2H3,(H,29,33)/t18-,20+,21-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 1.91, 8 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-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).