methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate

C26H30ClF3N6O3 — CID 170551183

IUPACmethyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NC[C@H](c2ccc(Nc3cnc4nc(Cl)nn4c3C(C)C)cc2)C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O3/c1-14(2)21-20(13-32-25-34-24(27)35-36(21)25)33-18-10-8-15(9-11-18)19(26(28,29)30)12-31-22(37)16-4-6-17(7-5-16)23(38)39-3/h8-11,13-14,16-17,19,33H,4-7,12H2,1-3H3,(H,31,37)/t16?,17?,19-/m1/s1
InChIKeyXAEFWMFDJBWGIU-FAFZWHIHSA-N
MW567.01 g/mol
LogP5.39
Rot. Bonds8

About methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 170551183) has the molecular formula C26H30ClF3N6O3 and a molecular weight of 567.01 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID170551183
Molecular FormulaC26H30ClF3N6O3
Molecular Weight567.01 g/mol
Exact Mass566.20
IUPAC Namemethyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NC[C@H](c2ccc(Nc3cnc4nc(Cl)nn4c3C(C)C)cc2)C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O3/c1-14(2)21-20(13-32-25-34-24(27)35-36(21)25)33-18-10-8-15(9-11-18)19(26(28,29)30)12-31-22(37)16-4-6-17(7-5-16)23(38)39-3/h8-11,13-14,16-17,19,33H,4-7,12H2,1-3H3,(H,31,37)/t16?,17?,19-/m1/s1
InChIKeyXAEFWMFDJBWGIU-FAFZWHIHSA-N
XLogP5.39
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163259893
methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate
CID 172561292
1-N-(2-methylpropyl)-4-N-(4-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145314
N-[6-(4-propan-2-ylanilino)-3-pyridinyl]cyclobutanecarboxamide
CID 113017854
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
N-[4-(4-propan-2-ylanilino)phenyl]cyclobutanecarboxamide
CID 112986646
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
cis-methyl (1R,3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]cyclopentane-1-carboxylate
CID 121454905
N-[1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl]cyclopropanecarboxamide
CID 58711982
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]cyclopentanecarboxamide
CID 119525287
N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]cyclohexanecarboxamide
CID 112997174
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate (CID 170551183) is methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NC[C@H](c2ccc(Nc3cnc4nc(Cl)nn4c3C(C)C)cc2)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is XAEFWMFDJBWGIU-FAFZWHIHSA-N. The full InChI is InChI=1S/C26H30ClF3N6O3/c1-14(2)21-20(13-32-25-34-24(27)35-36(21)25)33-18-10-8-15(9-11-18)19(26(28,29)30)12-31-22(37)16-4-6-17(7-5-16)23(38)39-3/h8-11,13-14,16-17,19,33H,4-7,12H2,1-3H3,(H,31,37)/t16?,17?,19-/m1/s1.
What are the key properties of methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 567.01 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[4-[(2-chloro-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)amino]phenyl]-3,3,3-trifluoropropyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170551183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).