6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide

C28H25ClF5N7O — CID 58227913

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCc3ccccn3)ccc12
InChIInChI=1S/C28H25ClF5N7O/c29-20-5-6-21-19(4-7-23(40-21)36-15-18-3-1-2-10-35-18)24(20)25(42)37-16-22(41-11-8-27(30,31)9-12-41)17-13-38-26(39-14-17)28(32,33)34/h1-7,10,13-14,22H,8-9,11-12,15-16H2,(H,36,40)(H,37,42)
InChIKeyGVECHVLPSSHWIR-UHFFFAOYSA-N
MW606.00 g/mol
LogP5.91
Rot. Bonds8

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide (PubChem CID 58227913) has the molecular formula C28H25ClF5N7O and a molecular weight of 606.00 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
PubChem CID58227913
Molecular FormulaC28H25ClF5N7O
Molecular Weight606.00 g/mol
Exact Mass605.17
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCc3ccccn3)ccc12
InChIInChI=1S/C28H25ClF5N7O/c29-20-5-6-21-19(4-7-23(40-21)36-15-18-3-1-2-10-35-18)24(20)25(42)37-16-22(41-11-8-27(30,31)9-12-41)17-13-38-26(39-14-17)28(32,33)34/h1-7,10,13-14,22H,8-9,11-12,15-16H2,(H,36,40)(H,37,42)
InChIKeyGVECHVLPSSHWIR-UHFFFAOYSA-N
XLogP5.91
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.00
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide (CID 58227913) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCc3ccccn3)ccc12.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide?
The InChIKey is GVECHVLPSSHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF5N7O/c29-20-5-6-21-19(4-7-23(40-21)36-15-18-3-1-2-10-35-18)24(20)25(42)37-16-22(41-11-8-27(30,31)9-12-41)17-13-38-26(39-14-17)28(32,33)34/h1-7,10,13-14,22H,8-9,11-12,15-16H2,(H,36,40)(H,37,42).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide has a molecular weight of 606.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58227913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).