N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride

C33H36ClF3N8O2 — CID 169179544

IUPACN-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride
SMILESCC1CC(c2cc(N(CCC#N)C(=O)Cl)nc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H36ClF3N8O2/c1-20-6-4-8-43(16-20)17-22-10-24-25(26(11-22)33(35,36)37)18-45(29(24)46)28-13-23(12-27(40-28)44(31(34)47)9-5-7-38)32(14-21(2)15-32)30-41-39-19-42(30)3/h10-13,19-21H,4-6,8-9,14-18H2,1-3H3/t20-,21?,32?/m0/s1
InChIKeyPXMOPYOOASIODS-LPRQPMGJSA-N
MW669.15 g/mol
LogP6.42
Rot. Bonds8

About N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride

N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride (PubChem CID 169179544) has the molecular formula C33H36ClF3N8O2 and a molecular weight of 669.15 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride
PubChem CID169179544
Molecular FormulaC33H36ClF3N8O2
Molecular Weight669.15 g/mol
Exact Mass668.26
IUPAC NameN-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride
SMILESCC1CC(c2cc(N(CCC#N)C(=O)Cl)nc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H36ClF3N8O2/c1-20-6-4-8-43(16-20)17-22-10-24-25(26(11-22)33(35,36)37)18-45(29(24)46)28-13-23(12-27(40-28)44(31(34)47)9-5-7-38)32(14-21(2)15-32)30-41-39-19-42(30)3/h10-13,19-21H,4-6,8-9,14-18H2,1-3H3/t20-,21?,32?/m0/s1
InChIKeyPXMOPYOOASIODS-LPRQPMGJSA-N
XLogP6.42
TPSA111.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.15
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride with MolForge

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Related Compounds

2-[3-methyl-6-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]-1H-indol-4-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 177324039
(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
CID 178119699
cyanomethyl N-[6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]carbamate
CID 177280381
6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169179233
(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile
CID 178118753
3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
3-[3-fluoro-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102136
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
4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515524
3-[3-[methyl-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]amino]azetidin-1-yl]pyrrolidine-1-carbonitrile
CID 178119589
2-[6-(2-azidoethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 169179217
N-[5-ethynyl-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-ynamide
CID 178118947

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride?
The IUPAC name of N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride (CID 169179544) is N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride.
What is the SMILES notation for N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride?
The canonical SMILES for N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride is CC1CC(c2cc(N(CCC#N)C(=O)Cl)nc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride?
The InChIKey is PXMOPYOOASIODS-LPRQPMGJSA-N. The full InChI is InChI=1S/C33H36ClF3N8O2/c1-20-6-4-8-43(16-20)17-22-10-24-25(26(11-22)33(35,36)37)18-45(29(24)46)28-13-23(12-27(40-28)44(31(34)47)9-5-7-38)32(14-21(2)15-32)30-41-39-19-42(30)3/h10-13,19-21H,4-6,8-9,14-18H2,1-3H3/t20-,21?,32?/m0/s1.
What are the key properties of N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride?
N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride has a molecular weight of 669.15 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]carbamoyl chloride is sourced from PubChem (CID 169179544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).