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]-1-methoxy-N-methylcyclohexane-1-carboxamide

C25H30ClF3N6O3 — CID 163259803

IUPACN-[(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]-1-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3(OC)CCCCC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C25H30ClF3N6O3/c1-15(37-3)19-18(14-30-23-32-22(26)33-35(19)23)31-17-10-8-16(9-11-17)20(25(27,28)29)34(2)21(36)24(38-4)12-6-5-7-13-24/h8-11,14-15,20,31H,5-7,12-13H2,1-4H3/t15-,20-/m0/s1
InChIKeyQPOKANVQIPSSJS-YWZLYKJASA-N
MW555.00 g/mol
LogP5.64
Rot. Bonds8

About 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]-1-methoxy-N-methylcyclohexane-1-carboxamide

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]-1-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 163259803) has the molecular formula C25H30ClF3N6O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is 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]-1-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(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]-1-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID163259803
Molecular FormulaC25H30ClF3N6O3
Molecular Weight555.00 g/mol
Exact Mass554.20
IUPAC NameN-[(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]-1-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3(OC)CCCCC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12
InChIInChI=1S/C25H30ClF3N6O3/c1-15(37-3)19-18(14-30-23-32-22(26)33-35(19)23)31-17-10-8-16(9-11-17)20(25(27,28)29)34(2)21(36)24(38-4)12-6-5-7-13-24/h8-11,14-15,20,31H,5-7,12-13H2,1-4H3/t15-,20-/m0/s1
InChIKeyQPOKANVQIPSSJS-YWZLYKJASA-N
XLogP5.64
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-1-methoxy-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 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]-1-methoxy-N-methylcyclohexane-1-carboxamide (CID 163259803) is 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]-1-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 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]-1-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 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]-1-methoxy-N-methylcyclohexane-1-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3(OC)CCCCC3)C(F)(F)F)cc2)cnc2nc(Cl)nn12.
What is the InChIKey of 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]-1-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is QPOKANVQIPSSJS-YWZLYKJASA-N. The full InChI is InChI=1S/C25H30ClF3N6O3/c1-15(37-3)19-18(14-30-23-32-22(26)33-35(19)23)31-17-10-8-16(9-11-17)20(25(27,28)29)34(2)21(36)24(38-4)12-6-5-7-13-24/h8-11,14-15,20,31H,5-7,12-13H2,1-4H3/t15-,20-/m0/s1.
What are the key properties of 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]-1-methoxy-N-methylcyclohexane-1-carboxamide?
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]-1-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 555.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163259803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).