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

C23H29ClF2N4O2 — CID 118569766

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(NCCO)C3)ccc12
InChIInChI=1S/C23H29ClF2N4O2/c24-18-2-3-19-17(1-4-20(29-19)30-11-7-16(14-30)27-10-12-31)21(18)22(32)28-13-15-5-8-23(25,26)9-6-15/h1-4,15-16,27,31H,5-14H2,(H,28,32)
InChIKeyNOBBKTYSVABXBL-UHFFFAOYSA-N
MW466.96 g/mol
LogP3.60
Rot. Bonds7

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

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118569766) has the molecular formula C23H29ClF2N4O2 and a molecular weight of 466.96 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118569766
Molecular FormulaC23H29ClF2N4O2
Molecular Weight466.96 g/mol
Exact Mass466.19
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(NCCO)C3)ccc12
InChIInChI=1S/C23H29ClF2N4O2/c24-18-2-3-19-17(1-4-20(29-19)30-11-7-16(14-30)27-10-12-31)21(18)22(32)28-13-15-5-8-23(25,26)9-6-15/h1-4,15-16,27,31H,5-14H2,(H,28,32)
InChIKeyNOBBKTYSVABXBL-UHFFFAOYSA-N
XLogP3.60
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 162661096
CID 162661096
CID 11526539
CID 11526539
CID 58228091
CID 58228091
CID 58228418
CID 58228418
CID 58228512
CID 58228512
CID 102004341
CID 102004341
CID 118566570
CID 118566570
CID 118566589
CID 118566589
CID 118566591
CID 118566591
CID 118566597
CID 118566597
CID 118566607
CID 118566607
CID 118566608
CID 118566608

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (CID 118569766) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(NCCO)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is NOBBKTYSVABXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N4O2/c24-18-2-3-19-17(1-4-20(29-19)30-11-7-16(14-30)27-10-12-31)21(18)22(32)28-13-15-5-8-23(25,26)9-6-15/h1-4,15-16,27,31H,5-14H2,(H,28,32).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 466.96 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118569766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).