N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide

C42H35ClF3N11O4 — CID 69179145

IUPACN-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3n2C)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIInChI=1S/C22H20N6O2.C20H15ClF3N5O2/c1-13-7-8-15(10-17(13)20(29)27-16-11-24-22(23)25-12-16)26-21(30)19-9-14-5-3-4-6-18(14)28(19)2;1-10-2-4-12(7-14(10)18(31)29-13-8-26-19(25)27-9-13)28-17(30)11-3-5-16(21)15(6-11)20(22,23)24/h3-12H,1-2H3,(H,26,30)(H,27,29)(H2,23,24,25);2-9H,1H3,(H,28,30)(H,29,31)(H2,25,26,27)
InChIKeyPMUHCCMJZLSPMC-UHFFFAOYSA-N
MW850.26 g/mol
LogP7.91
Rot. Bonds8

About N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide

N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide (PubChem CID 69179145) has the molecular formula C42H35ClF3N11O4 and a molecular weight of 850.26 g/mol. Its IUPAC name is N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
PubChem CID69179145
Molecular FormulaC42H35ClF3N11O4
Molecular Weight850.26 g/mol
Exact Mass849.25
IUPAC NameN-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc3ccccc3n2C)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIInChI=1S/C22H20N6O2.C20H15ClF3N5O2/c1-13-7-8-15(10-17(13)20(29)27-16-11-24-22(23)25-12-16)26-21(30)19-9-14-5-3-4-6-18(14)28(19)2;1-10-2-4-12(7-14(10)18(31)29-13-8-26-19(25)27-9-13)28-17(30)11-3-5-16(21)15(6-11)20(22,23)24/h3-12H,1-2H3,(H,26,30)(H,27,29)(H2,23,24,25);2-9H,1H3,(H,28,30)(H,29,31)(H2,25,26,27)
InChIKeyPMUHCCMJZLSPMC-UHFFFAOYSA-N
XLogP7.91
TPSA224.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.26
LogP ≤ 57.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide (CID 69179145) is N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2cc3ccccc3n2C)cc1C(=O)Nc1cnc(N)nc1.Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1.
What is the InChIKey of N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
The InChIKey is PMUHCCMJZLSPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2.C20H15ClF3N5O2/c1-13-7-8-15(10-17(13)20(29)27-16-11-24-22(23)25-12-16)26-21(30)19-9-14-5-3-4-6-18(14)28(19)2;1-10-2-4-12(7-14(10)18(31)29-13-8-26-19(25)27-9-13)28-17(30)11-3-5-16(21)15(6-11)20(22,23)24/h3-12H,1-2H3,(H,26,30)(H,27,29)(H2,23,24,25);2-9H,1H3,(H,28,30)(H,29,31)(H2,25,26,27).
What are the key properties of N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide?
N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide has a molecular weight of 850.26 g/mol, XLogP of 7.91, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-aminopyrimidin-5-yl)carbamoyl]-4-methylphenyl]-1-methylindole-2-carboxamide;N-(2-aminopyrimidin-5-yl)-5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 69179145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).