(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H30FN5O — CID 90430873

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CN(C)CCN1c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C22H30FN5O/c1-14-13-27(2)7-8-28(14)19-6-4-15(20(23)11-19)9-18(12-24)26-22(29)21-16-3-5-17(10-16)25-21/h4,6,11,14,16-18,21,25H,3,5,7-10,13H2,1-2H3,(H,26,29)/t14?,16-,17+,18-,21-/m0/s1
InChIKeyPITCSQNCAUTIHO-PGKCESFNSA-N
MW399.51 g/mol
LogP1.66
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430873) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430873
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CN(C)CCN1c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C22H30FN5O/c1-14-13-27(2)7-8-28(14)19-6-4-15(20(23)11-19)9-18(12-24)26-22(29)21-16-3-5-17(10-16)25-21/h4,6,11,14,16-18,21,25H,3,5,7-10,13H2,1-2H3,(H,26,29)/t14?,16-,17+,18-,21-/m0/s1
InChIKeyPITCSQNCAUTIHO-PGKCESFNSA-N
XLogP1.66
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

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CID 10296151
(2S,4S)-1-(2-(1-(4-cyanophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10111068
(2S)-N-(cyanomethyl)-4-methyl-2-{[4'-(1-piperazinyl)[1,1'-biphenyl]-4-yl]amino}pentanamide
CID 10111943
(2S)-1-({(2S,4S)-4-[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46916343
(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
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1'-dimethyl-2-oxospiro[indole-3,4'-piperidine]-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184904
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184939
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184954
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(piperidin-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895810
1-((2R,3R)-2-(1-(2-((S)-1-amino-2-methylpropyl)-4-methylphenyl)piperazine-4-carbonyl)-3-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44447809
(2S,4S)-1-(2-((1S,5R,6s)-3-(4-cyanophenyl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567918

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430873) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-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-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1CN(C)CCN1c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PITCSQNCAUTIHO-PGKCESFNSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-14-13-27(2)7-8-28(14)19-6-4-15(20(23)11-19)9-18(12-24)26-22(29)21-16-3-5-17(10-16)25-21/h4,6,11,14,16-18,21,25H,3,5,7-10,13H2,1-2H3,(H,26,29)/t14?,16-,17+,18-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 1.66, 5 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-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).