cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone

C29H29Cl2F2N3O2 — CID 66715058

IUPACcyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(F)(F)C2)CC1)C1CC1
InChIInChI=1S/C29H29Cl2F2N3O2/c30-23-12-18(13-24(31)28(23)38)17-3-8-25-21(11-17)26(22(14-34-25)27(37)16-1-2-16)35-19-4-6-20(7-5-19)36-10-9-29(32,33)15-36/h3,8,11-14,16,19-20,38H,1-2,4-7,9-10,15H2,(H,34,35)
InChIKeyOUYXZBHLOMDOAX-UHFFFAOYSA-N
MW560.47 g/mol
LogP7.57
Rot. Bonds6

About cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone (PubChem CID 66715058) has the molecular formula C29H29Cl2F2N3O2 and a molecular weight of 560.47 g/mol. Its IUPAC name is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone
PubChem CID66715058
Molecular FormulaC29H29Cl2F2N3O2
Molecular Weight560.47 g/mol
Exact Mass559.16
IUPAC Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(F)(F)C2)CC1)C1CC1
InChIInChI=1S/C29H29Cl2F2N3O2/c30-23-12-18(13-24(31)28(23)38)17-3-8-25-21(11-17)26(22(14-34-25)27(37)16-1-2-16)35-19-4-6-20(7-5-19)36-10-9-29(32,33)15-36/h3,8,11-14,16,19-20,38H,1-2,4-7,9-10,15H2,(H,34,35)
InChIKeyOUYXZBHLOMDOAX-UHFFFAOYSA-N
XLogP7.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone (CID 66715058) is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone is O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(F)(F)C2)CC1)C1CC1.
What is the InChIKey of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone?
The InChIKey is OUYXZBHLOMDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O2/c30-23-12-18(13-24(31)28(23)38)17-3-8-25-21(11-17)26(22(14-34-25)27(37)16-1-2-16)35-19-4-6-20(7-5-19)36-10-9-29(32,33)15-36/h3,8,11-14,16,19-20,38H,1-2,4-7,9-10,15H2,(H,34,35).
What are the key properties of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone?
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone has a molecular weight of 560.47 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]methanone is sourced from PubChem (CID 66715058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).