N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide

C27H19F3N8O — CID 169200056

IUPACN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
SMILESCc1ccc(NC(=O)n2ccc3ccc(C(F)(F)F)cc32)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H19F3N8O/c1-15-4-7-18(36-26(39)38-10-8-16-5-6-17(11-21(16)38)27(28,29)30)12-20(15)37-24-19(3-2-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h2-14H,1H3,(H,31,37)(H,36,39)(H,32,33,34,35)
InChIKeyIJSBVYHZCPFATK-UHFFFAOYSA-N
MW528.50 g/mol
LogP6.52
Rot. Bonds4

About N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide

N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide (PubChem CID 169200056) has the molecular formula C27H19F3N8O and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
PubChem CID169200056
Molecular FormulaC27H19F3N8O
Molecular Weight528.50 g/mol
Exact Mass528.16
IUPAC NameN-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
SMILESCc1ccc(NC(=O)n2ccc3ccc(C(F)(F)F)cc32)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H19F3N8O/c1-15-4-7-18(36-26(39)38-10-8-16-5-6-17(11-21(16)38)27(28,29)30)12-20(15)37-24-19(3-2-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h2-14H,1H3,(H,31,37)(H,36,39)(H,32,33,34,35)
InChIKeyIJSBVYHZCPFATK-UHFFFAOYSA-N
XLogP6.52
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide (CID 169200056) is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide is Cc1ccc(NC(=O)n2ccc3ccc(C(F)(F)F)cc32)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?
The InChIKey is IJSBVYHZCPFATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O/c1-15-4-7-18(36-26(39)38-10-8-16-5-6-17(11-21(16)38)27(28,29)30)12-20(15)37-24-19(3-2-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h2-14H,1H3,(H,31,37)(H,36,39)(H,32,33,34,35).
What are the key properties of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide is sourced from PubChem (CID 169200056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).