(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C28H34FN5O3S — CID 90430700

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-33-11-2-12-34(14-13-33)38(36,37)25-9-6-19(7-10-25)20-3-4-21(26(29)17-20)15-24(18-30)32-28(35)27-22-5-8-23(16-22)31-27/h3-4,6-7,9-10,17,22-24,27,31H,2,5,8,11-16H2,1H3,(H,32,35)/t22-,23+,24-,27-/m0/s1
InChIKeyLFMQCYRRSBXTCL-LAOBSVPGSA-N
MW539.68 g/mol
LogP2.51
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430700) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430700
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-33-11-2-12-34(14-13-33)38(36,37)25-9-6-19(7-10-25)20-3-4-21(26(29)17-20)15-24(18-30)32-28(35)27-22-5-8-23(16-22)31-27/h3-4,6-7,9-10,17,22-24,27,31H,2,5,8,11-16H2,1H3,(H,32,35)/t22-,23+,24-,27-/m0/s1
InChIKeyLFMQCYRRSBXTCL-LAOBSVPGSA-N
XLogP2.51
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430700) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]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-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is LFMQCYRRSBXTCL-LAOBSVPGSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-33-11-2-12-34(14-13-33)38(36,37)25-9-6-19(7-10-25)20-3-4-21(26(29)17-20)15-24(18-30)32-28(35)27-22-5-8-23(16-22)31-27/h3-4,6-7,9-10,17,22-24,27,31H,2,5,8,11-16H2,1H3,(H,32,35)/t22-,23+,24-,27-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 2.51, 7 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-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).