3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide

C38H52F3N5O4S — CID 144977896

IUPAC3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide
SMILESCC.CC.CC1=CC(Nc2cnccc2C(=O)NCCCO)=C1.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NSC1(CCCO)CC1
InChIInChI=1S/C20H23F3N2O2S.C14H17N3O2.2C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(27-2)18(19)25-28-20(7-8-20)6-3-9-26;1-10-7-11(8-10)17-13-9-15-5-3-12(13)14(19)16-4-2-6-18;2*1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;3,5,7-9,17-18H,2,4,6H2,1H3,(H,16,19);2*1-2H3
InChIKeyHZSFNMQVITXNPR-UHFFFAOYSA-N
MW731.93 g/mol
LogP9.03
Rot. Bonds15

About 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide

3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide (PubChem CID 144977896) has the molecular formula C38H52F3N5O4S and a molecular weight of 731.93 g/mol. Its IUPAC name is 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide
PubChem CID144977896
Molecular FormulaC38H52F3N5O4S
Molecular Weight731.93 g/mol
Exact Mass731.37
IUPAC Name3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide
SMILESCC.CC.CC1=CC(Nc2cnccc2C(=O)NCCCO)=C1.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NSC1(CCCO)CC1
InChIInChI=1S/C20H23F3N2O2S.C14H17N3O2.2C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(27-2)18(19)25-28-20(7-8-20)6-3-9-26;1-10-7-11(8-10)17-13-9-15-5-3-12(13)14(19)16-4-2-6-18;2*1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;3,5,7-9,17-18H,2,4,6H2,1H3,(H,16,19);2*1-2H3
InChIKeyHZSFNMQVITXNPR-UHFFFAOYSA-N
XLogP9.03
TPSA127.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 59.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
3-(4-ethyl-2-fluoroanilino)-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 130376218
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
CID 143879970
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
N-(4-hydroxybutyl)-3-methoxypyridine-4-carboxamide
CID 106843109
3-fluoro-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 64950514
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethyl)furo[3,2-c]pyridine-2-carboxamide
CID 143636022
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
CID 143758011
3-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 143220427
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide?
The IUPAC name of 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide (CID 144977896) is 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide.
What is the SMILES notation for 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide?
The canonical SMILES for 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide is CC.CC.CC1=CC(Nc2cnccc2C(=O)NCCCO)=C1.COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NSC1(CCCO)CC1.
What is the InChIKey of 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide?
The InChIKey is HZSFNMQVITXNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S.C14H17N3O2.2C2H6/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16(27-2)18(19)25-28-20(7-8-20)6-3-9-26;1-10-7-11(8-10)17-13-9-15-5-3-12(13)14(19)16-4-2-6-18;2*1-2/h4-5,10-11,24-26H,3,6-9H2,1-2H3;3,5,7-9,17-18H,2,4,6H2,1H3,(H,16,19);2*1-2H3.
What are the key properties of 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide?
3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide has a molecular weight of 731.93 g/mol, XLogP of 9.03, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 144977896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).