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

C35H44F4N8O — CID 164868994

IUPAC2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@H](F)c4nncn4C)CCC3)cc(NCC3CC3)n1)C2=O
InChIInChI=1S/C35H44F4N8O/c1-21(2)28-19-44(3)10-11-46(28)17-23-12-25-26(27(13-23)35(37,38)39)18-47(33(25)48)30-15-24(14-29(42-30)40-16-22-6-7-22)34(8-5-9-34)31(36)32-43-41-20-45(32)4/h12-15,20-22,28,31H,5-11,16-19H2,1-4H3,(H,40,42)/t28-,31-/m1/s1
InChIKeyTWLQCVTUUJDZGU-GRKNLSHJSA-N
MW668.78 g/mol
LogP6.12
Rot. Bonds10

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

2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868994) has the molecular formula C35H44F4N8O and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868994
Molecular FormulaC35H44F4N8O
Molecular Weight668.78 g/mol
Exact Mass668.36
IUPAC Name2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@H](F)c4nncn4C)CCC3)cc(NCC3CC3)n1)C2=O
InChIInChI=1S/C35H44F4N8O/c1-21(2)28-19-44(3)10-11-46(28)17-23-12-25-26(27(13-23)35(37,38)39)18-47(33(25)48)30-15-24(14-29(42-30)40-16-22-6-7-22)34(8-5-9-34)31(36)32-43-41-20-45(32)4/h12-15,20-22,28,31H,5-11,16-19H2,1-4H3,(H,40,42)/t28-,31-/m1/s1
InChIKeyTWLQCVTUUJDZGU-GRKNLSHJSA-N
XLogP6.12
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-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-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868994) is 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3([C@H](F)c4nncn4C)CCC3)cc(NCC3CC3)n1)C2=O.
What is the InChIKey of 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is TWLQCVTUUJDZGU-GRKNLSHJSA-N. The full InChI is InChI=1S/C35H44F4N8O/c1-21(2)28-19-44(3)10-11-46(28)17-23-12-25-26(27(13-23)35(37,38)39)18-47(33(25)48)30-15-24(14-29(42-30)40-16-22-6-7-22)34(8-5-9-34)31(36)32-43-41-20-45(32)4/h12-15,20-22,28,31H,5-11,16-19H2,1-4H3,(H,40,42)/t28-,31-/m1/s1.
What are the key properties of 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 668.78 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylamino)-4-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).