N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide

C27H25ClF3N5O — CID 129292886

IUPACN-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H25ClF3N5O/c1-35(25(37)27(29,30)31)19-11-7-8-17(14-19)33-26-32-15-22(28)24(34-26)21-16-36(18-9-3-2-4-10-18)23-13-6-5-12-20(21)23/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34)/t17-,19+/m1/s1
InChIKeyYMNHVHGIXOCLCI-MJGOQNOKSA-N
MW527.98 g/mol
LogP6.48
Rot. Bonds5

About N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide

N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 129292886) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID129292886
Molecular FormulaC27H25ClF3N5O
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC NameN-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H25ClF3N5O/c1-35(25(37)27(29,30)31)19-11-7-8-17(14-19)33-26-32-15-22(28)24(34-26)21-16-36(18-9-3-2-4-10-18)23-13-6-5-12-20(21)23/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34)/t17-,19+/m1/s1
InChIKeyYMNHVHGIXOCLCI-MJGOQNOKSA-N
XLogP6.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (CID 129292886) is N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is YMNHVHGIXOCLCI-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-35(25(37)27(29,30)31)19-11-7-8-17(14-19)33-26-32-15-22(28)24(34-26)21-16-36(18-9-3-2-4-10-18)23-13-6-5-12-20(21)23/h2-6,9-10,12-13,15-17,19H,7-8,11,14H2,1H3,(H,32,33,34)/t17-,19+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?
N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 527.98 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 129292886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).