methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate

C25H28F3N5O2 — CID 170228876

IUPACmethyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(NC4CCCCC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1
InChIInChI=1S/C25H28F3N5O2/c1-33(24(34)35-2)19-11-10-16-17(12-29-22(16)20(19)14-8-9-14)21-18(25(26,27)28)13-30-23(32-21)31-15-6-4-3-5-7-15/h10-15,29H,3-9H2,1-2H3,(H,30,31,32)
InChIKeySVAKTSJOUJGKQF-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.47
Rot. Bonds5

About methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate

methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 170228876) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate
PubChem CID170228876
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Namemethyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(NC4CCCCC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1
InChIInChI=1S/C25H28F3N5O2/c1-33(24(34)35-2)19-11-10-16-17(12-29-22(16)20(19)14-8-9-14)21-18(25(26,27)28)13-30-23(32-21)31-15-6-4-3-5-7-15/h10-15,29H,3-9H2,1-2H3,(H,30,31,32)
InChIKeySVAKTSJOUJGKQF-UHFFFAOYSA-N
XLogP6.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate (CID 170228876) is methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate is COC(=O)N(C)c1ccc2c(-c3nc(NC4CCCCC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1.
What is the InChIKey of methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is SVAKTSJOUJGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-33(24(34)35-2)19-11-10-16-17(12-29-22(16)20(19)14-8-9-14)21-18(25(26,27)28)13-30-23(32-21)31-15-6-4-3-5-7-15/h10-15,29H,3-9H2,1-2H3,(H,30,31,32).
What are the key properties of methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 487.53 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-cyclopropyl-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 170228876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).