(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol

C38H52ClFN4O2S — CID 156718064

IUPAC(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(Cl)c2ncccc2c1.CC.CC(C)(O)CNC=O.CS
InChIInChI=1S/C30H31ClFN3.C5H11NO2.C2H6.CH4S/c1-5-19(3)26-18-25(35-29(20(26)4)21-9-11-24(32)12-10-21)13-15-33-28(6-2)23-16-22-8-7-14-34-30(22)27(31)17-23;1-5(2,8)3-6-4-7;2*1-2/h6-12,14,16-19,33H,5,13,15H2,1-4H3;4,8H,3H2,1-2H3,(H,6,7);1-2H3;2H,1H3/b28-6-;;;
InChIKeyFWOPZRRKYMOOGO-CEXAPZAPSA-N
MW683.38 g/mol
LogP9.18
Rot. Bonds11

About (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol

(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol (PubChem CID 156718064) has the molecular formula C38H52ClFN4O2S and a molecular weight of 683.38 g/mol. Its IUPAC name is (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol.

Molecular Properties

Compound Name(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol
PubChem CID156718064
Molecular FormulaC38H52ClFN4O2S
Molecular Weight683.38 g/mol
Exact Mass682.35
IUPAC Name(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol
SMILESC/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(Cl)c2ncccc2c1.CC.CC(C)(O)CNC=O.CS
InChIInChI=1S/C30H31ClFN3.C5H11NO2.C2H6.CH4S/c1-5-19(3)26-18-25(35-29(20(26)4)21-9-11-24(32)12-10-21)13-15-33-28(6-2)23-16-22-8-7-14-34-30(22)27(31)17-23;1-5(2,8)3-6-4-7;2*1-2/h6-12,14,16-19,33H,5,13,15H2,1-4H3;4,8H,3H2,1-2H3,(H,6,7);1-2H3;2H,1H3/b28-6-;;;
InChIKeyFWOPZRRKYMOOGO-CEXAPZAPSA-N
XLogP9.18
TPSA87.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.38
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol with MolForge

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Related Compounds

2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid
CID 145244581
[3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylcarbamic acid
CID 175768494
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine
CID 156718065
1-[4-[2-(8-chloroquinolin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142594451
N'-[(Z)-2-amino-2-(8-chloroquinolin-6-yl)-1-(4-fluorophenyl)ethenyl]-3-pyridin-2-ylbutanimidamide;formamide
CID 154656328
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;ethane;3-formamido-N-methylpropanamide;methanethiol;methylcyclopropane
CID 165395499
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-methylquinolin-6-yl)prop-1-en-1-amine;N-(2-cyclopropylethyl)formamide;ethane;methanethiol;methylcyclopropane
CID 165395649
8-chloro-3,6-dimethylquinoline;N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(1-methoxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]formamide;formamide
CID 169241089
8-chloro-6-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-5-yl]pentyl]-3-methylquinoline;formamide
CID 169241305
8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide
CID 169264858

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol?
The IUPAC name of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol (CID 156718064) is (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol.
What is the SMILES notation for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol?
The canonical SMILES for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol is C/C=C(\NCCc1cc(C(C)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(Cl)c2ncccc2c1.CC.CC(C)(O)CNC=O.CS.
What is the InChIKey of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol?
The InChIKey is FWOPZRRKYMOOGO-CEXAPZAPSA-N. The full InChI is InChI=1S/C30H31ClFN3.C5H11NO2.C2H6.CH4S/c1-5-19(3)26-18-25(35-29(20(26)4)21-9-11-24(32)12-10-21)13-15-33-28(6-2)23-16-22-8-7-14-34-30(22)27(31)17-23;1-5(2,8)3-6-4-7;2*1-2/h6-12,14,16-19,33H,5,13,15H2,1-4H3;4,8H,3H2,1-2H3,(H,6,7);1-2H3;2H,1H3/b28-6-;;;.
What are the key properties of (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol?
(Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol has a molecular weight of 683.38 g/mol, XLogP of 9.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-butan-2-yl-6-(4-fluorophenyl)-5-methyl-2-pyridinyl]ethyl]-1-(8-chloroquinolin-6-yl)prop-1-en-1-amine;ethane;N-(2-hydroxy-2-methylpropyl)formamide;methanethiol is sourced from PubChem (CID 156718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).