4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

C27H29F3N6O — CID 139335786

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C27H29F3N6O/c1-15-24(16(2)37-35-15)17-8-9-18-19(13-31-22(18)12-17)25-20(27(28,29)30)14-32-26(34-25)33-21-6-5-7-23(21)36-10-3-4-11-36/h8-9,12-14,21,23,31H,3-7,10-11H2,1-2H3,(H,32,33,34)/t21-,23-/m0/s1
InChIKeyPYHAEXXKAVIOMN-GMAHTHKFSA-N
MW510.56 g/mol
LogP6.34
Rot. Bonds5

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139335786) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139335786
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C27H29F3N6O/c1-15-24(16(2)37-35-15)17-8-9-18-19(13-31-22(18)12-17)25-20(27(28,29)30)14-32-26(34-25)33-21-6-5-7-23(21)36-10-3-4-11-36/h8-9,12-14,21,23,31H,3-7,10-11H2,1-2H3,(H,32,33,34)/t21-,23-/m0/s1
InChIKeyPYHAEXXKAVIOMN-GMAHTHKFSA-N
XLogP6.34
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139335786) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CCCC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PYHAEXXKAVIOMN-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-15-24(16(2)37-35-15)17-8-9-18-19(13-31-22(18)12-17)25-20(27(28,29)30)14-32-26(34-25)33-21-6-5-7-23(21)36-10-3-4-11-36/h8-9,12-14,21,23,31H,3-7,10-11H2,1-2H3,(H,32,33,34)/t21-,23-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 510.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139335786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).