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

C26H23F2N9 — CID 170440429

IUPAC2-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
SMILESCN[C@@H]1C[C@@H](F)CN(c2nccn3c(-c4ccc5c(c4)nnn5C)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C26H23F2N9/c1-30-19-11-18(27)13-36(14-19)25-26-32-23(15-3-4-17(12-29)20(28)9-15)24(37(26)8-7-31-25)16-5-6-22-21(10-16)33-34-35(22)2/h3-10,18-19,30H,11,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyVQZHMRPBJHDJDX-RTBURBONSA-N
MW499.53 g/mol
LogP3.49
Rot. Bonds4

About 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

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 (PubChem CID 170440429) has the molecular formula C26H23F2N9 and a molecular weight of 499.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170440429
Molecular FormulaC26H23F2N9
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name2-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
SMILESCN[C@@H]1C[C@@H](F)CN(c2nccn3c(-c4ccc5c(c4)nnn5C)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C26H23F2N9/c1-30-19-11-18(27)13-36(14-19)25-26-32-23(15-3-4-17(12-29)20(28)9-15)24(37(26)8-7-31-25)16-5-6-22-21(10-16)33-34-35(22)2/h3-10,18-19,30H,11,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyVQZHMRPBJHDJDX-RTBURBONSA-N
XLogP3.49
TPSA99.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[8-[(3S)-4,4-difluoro-3-(methylamino)piperidin-1-yl]-3-(6-fluoro-1-methylbenzotriazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440431
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-[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-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
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
tert-butyl N-[(3R)-1-[2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]imidazo[1,2-a]pyrazin-8-yl]piperidin-3-yl]carbamate
CID 170440503
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
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440388
4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440392
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H]1C[C@@H](F)CN(c2nccn3c(-c4ccc5c(c4)nnn5C)c(-c4ccc(C#N)c(F)c4)nc23)C1.
What is the InChIKey of 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?
The InChIKey is VQZHMRPBJHDJDX-RTBURBONSA-N. The full InChI is InChI=1S/C26H23F2N9/c1-30-19-11-18(27)13-36(14-19)25-26-32-23(15-3-4-17(12-29)20(28)9-15)24(37(26)8-7-31-25)16-5-6-22-21(10-16)33-34-35(22)2/h3-10,18-19,30H,11,13-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170440429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).