6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide

C23H28ClF2N3O2 — CID 118566589

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(CCO)C3)ccc12
InChIInChI=1S/C23H28ClF2N3O2/c24-18-2-3-19-17(1-4-20(28-19)29-11-7-16(14-29)8-12-30)21(18)22(31)27-13-15-5-9-23(25,26)10-6-15/h1-4,15-16,30H,5-14H2,(H,27,31)
InChIKeySUPUIFPUWMWANZ-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.65
Rot. Bonds6

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566589) has the molecular formula C23H28ClF2N3O2 and a molecular weight of 451.95 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566589
Molecular FormulaC23H28ClF2N3O2
Molecular Weight451.95 g/mol
Exact Mass451.18
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(CCO)C3)ccc12
InChIInChI=1S/C23H28ClF2N3O2/c24-18-2-3-19-17(1-4-20(28-19)29-11-7-16(14-29)8-12-30)21(18)22(31)27-13-15-5-9-23(25,26)10-6-15/h1-4,15-16,30H,5-14H2,(H,27,31)
InChIKeySUPUIFPUWMWANZ-UHFFFAOYSA-N
XLogP4.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566589) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(CCO)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is SUPUIFPUWMWANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N3O2/c24-18-2-3-19-17(1-4-20(28-19)29-11-7-16(14-29)8-12-30)21(18)22(31)27-13-15-5-9-23(25,26)10-6-15/h1-4,15-16,30H,5-14H2,(H,27,31).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).