2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C27H29F3N6O2 — CID 164868886

IUPAC2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C27H29F3N6O2/c1-35-15-32-34-24(35)11-26(5-2-6-26)18-9-22(31-12-16-3-4-16)33-23(10-18)36-13-20-19(25(36)38)7-17(14-37)8-21(20)27(28,29)30/h7-10,15-16,37H,2-6,11-14H2,1H3,(H,31,33)
InChIKeyDWMSPCVSAQGCOJ-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.37
Rot. Bonds8

About 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868886) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868886
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C27H29F3N6O2/c1-35-15-32-34-24(35)11-26(5-2-6-26)18-9-22(31-12-16-3-4-16)33-23(10-18)36-13-20-19(25(36)38)7-17(14-37)8-21(20)27(28,29)30/h7-10,15-16,37H,2-6,11-14H2,1H3,(H,31,33)
InChIKeyDWMSPCVSAQGCOJ-UHFFFAOYSA-N
XLogP4.37
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868886) is 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(NCC3CC3)nc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is DWMSPCVSAQGCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-35-15-32-34-24(35)11-26(5-2-6-26)18-9-22(31-12-16-3-4-16)33-23(10-18)36-13-20-19(25(36)38)7-17(14-37)8-21(20)27(28,29)30/h7-10,15-16,37H,2-6,11-14H2,1H3,(H,31,33).
What are the key properties of 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 526.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).