4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

C25H22F2N6O — CID 170261953

IUPAC4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)31-25-24(30-8-10-33(23)25)32-9-2-3-18(29)14-32/h4-8,10-12,18H,2-3,9,14,29H2,1H3/t18-/m1/s1
InChIKeyKRNBJGJIFOCCJO-GOSISDBHSA-N
MW460.49 g/mol
LogP4.15
Rot. Bonds4

About 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile

4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 170261953) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID170261953
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)nccn23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)31-25-24(30-8-10-33(23)25)32-9-2-3-18(29)14-32/h4-8,10-12,18H,2-3,9,14,29H2,1H3/t18-/m1/s1
InChIKeyKRNBJGJIFOCCJO-GOSISDBHSA-N
XLogP4.15
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
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
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
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
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440406
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
2-fluoro-4-[8-[(3S,5R)-3-fluoro-5-(methylamino)piperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
CID 170440430
2-fluoro-4-[8-[(3R,5R)-3-fluoro-5-(methylamino)piperidin-1-yl]-3-(1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]benzonitrile
CID 170440429

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile (CID 170261953) is 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)nccn23)cc1F.
What is the InChIKey of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is KRNBJGJIFOCCJO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-34-21-7-6-16(12-20(21)27)23-22(15-4-5-17(13-28)19(26)11-15)31-25-24(30-8-10-33(23)25)32-9-2-3-18(29)14-32/h4-8,10-12,18H,2-3,9,14,29H2,1H3/t18-/m1/s1.
What are the key properties of 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170261953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).