3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

C22H18F3N5O — CID 118141379

IUPAC3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(C(F)(F)F)c(NCc2ccccc2)n1
InChIInChI=1S/C22H18F3N5O/c1-12-17(18-14(19(26)31)8-5-9-16(18)29-12)21-28-11-15(22(23,24)25)20(30-21)27-10-13-6-3-2-4-7-13/h2-9,11,29H,10H2,1H3,(H2,26,31)(H,27,28,30)
InChIKeyLDKRUWNLWAXISL-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.66
Rot. Bonds5

About 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (PubChem CID 118141379) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
PubChem CID118141379
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(C(F)(F)F)c(NCc2ccccc2)n1
InChIInChI=1S/C22H18F3N5O/c1-12-17(18-14(19(26)31)8-5-9-16(18)29-12)21-28-11-15(22(23,24)25)20(30-21)27-10-13-6-3-2-4-7-13/h2-9,11,29H,10H2,1H3,(H2,26,31)(H,27,28,30)
InChIKeyLDKRUWNLWAXISL-UHFFFAOYSA-N
XLogP4.66
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CID 118141379) is 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is Cc1[nH]c2cccc(C(N)=O)c2c1-c1ncc(C(F)(F)F)c(NCc2ccccc2)n1.
What is the InChIKey of 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The InChIKey is LDKRUWNLWAXISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-12-17(18-14(19(26)31)8-5-9-16(18)29-12)21-28-11-15(22(23,24)25)20(30-21)27-10-13-6-3-2-4-7-13/h2-9,11,29H,10H2,1H3,(H2,26,31)(H,27,28,30).
What are the key properties of 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is sourced from PubChem (CID 118141379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).