6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H29F4N5O2 — CID 177324124

IUPAC6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cc3c(c(N4Cc5c(cc(CN6CC[C@H](F)C6)cc5C(F)(F)F)C4=O)c2)OCC3)CCC1
InChIInChI=1S/C29H29F4N5O2/c1-36-16-34-35-27(36)28(5-2-6-28)19-11-18-4-8-40-25(18)24(12-19)38-15-22-21(26(38)39)9-17(10-23(22)29(31,32)33)13-37-7-3-20(30)14-37/h9-12,16,20H,2-8,13-15H2,1H3/t20-/m0/s1
InChIKeyRWHMNNAWUFLGSK-FQEVSTJZSA-N
MW555.58 g/mol
LogP4.94
Rot. Bonds5

About 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 177324124) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID177324124
Molecular FormulaC29H29F4N5O2
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cc3c(c(N4Cc5c(cc(CN6CC[C@H](F)C6)cc5C(F)(F)F)C4=O)c2)OCC3)CCC1
InChIInChI=1S/C29H29F4N5O2/c1-36-16-34-35-27(36)28(5-2-6-28)19-11-18-4-8-40-25(18)24(12-19)38-15-22-21(26(38)39)9-17(10-23(22)29(31,32)33)13-37-7-3-20(30)14-37/h9-12,16,20H,2-8,13-15H2,1H3/t20-/m0/s1
InChIKeyRWHMNNAWUFLGSK-FQEVSTJZSA-N
XLogP4.94
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 177324124) is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C1(c2cc3c(c(N4Cc5c(cc(CN6CC[C@H](F)C6)cc5C(F)(F)F)C4=O)c2)OCC3)CCC1.
What is the InChIKey of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is RWHMNNAWUFLGSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29F4N5O2/c1-36-16-34-35-27(36)28(5-2-6-28)19-11-18-4-8-40-25(18)24(12-19)38-15-22-21(26(38)39)9-17(10-23(22)29(31,32)33)13-37-7-3-20(30)14-37/h9-12,16,20H,2-8,13-15H2,1H3/t20-/m0/s1.
What are the key properties of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 555.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-[5-[1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2,3-dihydro-1-benzofuran-7-yl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 177324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).