2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H30F3N7O3 — CID 165410905

IUPAC2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CO[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H30F3N7O3/c1-38-15-34-37-28(38)20-12-35-39(2)27(20)18-10-23(17-6-7-17)36-26(11-18)40-13-21-19(29(40)42)8-16(9-22(21)30(31,32)33)14-43-25-5-3-4-24(25)41/h8-12,15,17,24-25,41H,3-7,13-14H2,1-2H3/t24-,25+/m0/s1
InChIKeyKDJNWTBQLWKATB-LOSJGSFVSA-N
MW593.61 g/mol
LogP4.76
Rot. Bonds7

About 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165410905) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165410905
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CO[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C30H30F3N7O3/c1-38-15-34-37-28(38)20-12-35-39(2)27(20)18-10-23(17-6-7-17)36-26(11-18)40-13-21-19(29(40)42)8-16(9-22(21)30(31,32)33)14-43-25-5-3-4-24(25)41/h8-12,15,17,24-25,41H,3-7,13-14H2,1-2H3/t24-,25+/m0/s1
InChIKeyKDJNWTBQLWKATB-LOSJGSFVSA-N
XLogP4.76
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165410905) is 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cc(C2CC2)nc(N2Cc3c(cc(CO[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is KDJNWTBQLWKATB-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-38-15-34-37-28(38)20-12-35-39(2)27(20)18-10-23(17-6-7-17)36-26(11-18)40-13-21-19(29(40)42)8-16(9-22(21)30(31,32)33)14-43-25-5-3-4-24(25)41/h8-12,15,17,24-25,41H,3-7,13-14H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 593.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-6-[[(1R,2S)-2-hydroxycyclopentyl]oxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165410905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).