(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine

C25H22F2N6O — CID 170533953

IUPAC(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(-c2nc3c(N4CCC[C@@H](N)C4)nccn3c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H22F2N6O/c1-29-20-7-5-15(12-18(20)26)22-23(16-6-8-21(34-2)19(27)13-16)33-11-9-30-24(25(33)31-22)32-10-3-4-17(28)14-32/h5-9,11-13,17H,3-4,10,14,28H2,2H3/t17-/m1/s1
InChIKeyJWIOVQRDAXJEBW-QGZVFWFLSA-N
MW460.49 g/mol
LogP4.83
Rot. Bonds4

About (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine

(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine (PubChem CID 170533953) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
PubChem CID170533953
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(-c2nc3c(N4CCC[C@@H](N)C4)nccn3c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H22F2N6O/c1-29-20-7-5-15(12-18(20)26)22-23(16-6-8-21(34-2)19(27)13-16)33-11-9-30-24(25(33)31-22)32-10-3-4-17(28)14-32/h5-9,11-13,17H,3-4,10,14,28H2,2H3/t17-/m1/s1
InChIKeyJWIOVQRDAXJEBW-QGZVFWFLSA-N
XLogP4.83
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
CID 171743869
tert-butyl N-[(3R)-1-[2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-yl]carbamate
CID 170262177
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440388
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
CID 163725775
2-fluoro-4-[3-[3-hydrazinyl-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-8-[(3R)-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]benzonitrile
CID 170262034
4-[8-[(3S,4R)-3-amino-4-fluoropiperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440414
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001
4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 129130555
4-[3-[5-amino-2-fluoro-4-(methylamino)phenyl]-8-[(3S,4R)-4-fluoro-3-(methylamino)piperidin-1-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170262066
4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
CID 175215229

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine (CID 170533953) is (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine is [C-]#[N+]c1ccc(-c2nc3c(N4CCC[C@@H](N)C4)nccn3c2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine?
The InChIKey is JWIOVQRDAXJEBW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-29-20-7-5-15(12-18(20)26)22-23(16-6-8-21(34-2)19(27)13-16)33-11-9-30-24(25(33)31-22)32-10-3-4-17(28)14-32/h5-9,11-13,17H,3-4,10,14,28H2,2H3/t17-/m1/s1.
What are the key properties of (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine?
(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine has a molecular weight of 460.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine is sourced from PubChem (CID 170533953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).