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

C34H35F2N9O3 — CID 170440503

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nccn3c(-c4cc5nnn(CC6(O)CCC6)c5cc4F)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C34H35F2N9O3/c1-33(2,3)48-32(46)39-22-6-4-12-43(18-22)30-31-40-28(20-7-8-21(17-37)24(35)14-20)29(44(31)13-11-38-30)23-15-26-27(16-25(23)36)45(42-41-26)19-34(47)9-5-10-34/h7-8,11,13-16,22,47H,4-6,9-10,12,18-19H2,1-3H3,(H,39,46)/t22-/m1/s1
InChIKeyNNBPAGFDDPYHIO-JOCHJYFZSA-N
MW655.71 g/mol
LogP5.37
Rot. Bonds6

About 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

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 (PubChem CID 170440503) has the molecular formula C34H35F2N9O3 and a molecular weight of 655.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170440503
Molecular FormulaC34H35F2N9O3
Molecular Weight655.71 g/mol
Exact Mass655.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nccn3c(-c4cc5nnn(CC6(O)CCC6)c5cc4F)c(-c4ccc(C#N)c(F)c4)nc23)C1
InChIInChI=1S/C34H35F2N9O3/c1-33(2,3)48-32(46)39-22-6-4-12-43(18-22)30-31-40-28(20-7-8-21(17-37)24(35)14-20)29(44(31)13-11-38-30)23-15-26-27(16-25(23)36)45(42-41-26)19-34(47)9-5-10-34/h7-8,11,13-16,22,47H,4-6,9-10,12,18-19H2,1-3H3,(H,39,46)/t22-/m1/s1
InChIKeyNNBPAGFDDPYHIO-JOCHJYFZSA-N
XLogP5.37
TPSA146.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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-(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-[(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
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
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
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
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
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nccn3c(-c4cc5nnn(CC6(O)CCC6)c5cc4F)c(-c4ccc(C#N)c(F)c4)nc23)C1.
What is the InChIKey of 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?
The InChIKey is NNBPAGFDDPYHIO-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H35F2N9O3/c1-33(2,3)48-32(46)39-22-6-4-12-43(18-22)30-31-40-28(20-7-8-21(17-37)24(35)14-20)29(44(31)13-11-38-30)23-15-26-27(16-25(23)36)45(42-41-26)19-34(47)9-5-10-34/h7-8,11,13-16,22,47H,4-6,9-10,12,18-19H2,1-3H3,(H,39,46)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170440503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).