N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

C25H20F3N7O — CID 137381948

IUPACN-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2[nH]1
InChIInChI=1S/C25H20F3N7O/c1-35(14-25(26,27)28)24(36)21-11-17-10-16(4-7-20(17)33-21)23-29-9-8-22(34-23)32-19-5-2-15(3-6-19)18-12-30-31-13-18/h2-13,33H,14H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyJMRTUHMETIZIMH-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.39
Rot. Bonds6

About N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (PubChem CID 137381948) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
PubChem CID137381948
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC NameN-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2[nH]1
InChIInChI=1S/C25H20F3N7O/c1-35(14-25(26,27)28)24(36)21-11-17-10-16(4-7-20(17)33-21)23-29-9-8-22(34-23)32-19-5-2-15(3-6-19)18-12-30-31-13-18/h2-13,33H,14H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyJMRTUHMETIZIMH-UHFFFAOYSA-N
XLogP5.39
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (CID 137381948) is N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is CN(CC(F)(F)F)C(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2[nH]1.
What is the InChIKey of N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
The InChIKey is JMRTUHMETIZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-35(14-25(26,27)28)24(36)21-11-17-10-16(4-7-20(17)33-21)23-29-9-8-22(34-23)32-19-5-2-15(3-6-19)18-12-30-31-13-18/h2-13,33H,14H2,1H3,(H,30,31)(H,29,32,34).
What are the key properties of N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?
N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137381948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).