6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide

C27H25ClF3N7O2 — CID 58227914

IUPAC6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3cccnc3)ccc12
InChIInChI=1S/C27H25ClF3N7O2/c28-20-4-5-21-19(3-6-23(37-21)33-13-17-2-1-7-32-12-17)24(20)25(39)34-16-22(38-8-10-40-11-9-38)18-14-35-26(36-15-18)27(29,30)31/h1-7,12,14-15,22H,8-11,13,16H2,(H,33,37)(H,34,39)
InChIKeyBBUZIABDKPTGNQ-UHFFFAOYSA-N
MW571.99 g/mol
LogP4.51
Rot. Bonds8

About 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide (PubChem CID 58227914) has the molecular formula C27H25ClF3N7O2 and a molecular weight of 571.99 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide
PubChem CID58227914
Molecular FormulaC27H25ClF3N7O2
Molecular Weight571.99 g/mol
Exact Mass571.17
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3cccnc3)ccc12
InChIInChI=1S/C27H25ClF3N7O2/c28-20-4-5-21-19(3-6-23(37-21)33-13-17-2-1-7-32-12-17)24(20)25(39)34-16-22(38-8-10-40-11-9-38)18-14-35-26(36-15-18)27(29,30)31/h1-7,12,14-15,22H,8-11,13,16H2,(H,33,37)(H,34,39)
InChIKeyBBUZIABDKPTGNQ-UHFFFAOYSA-N
XLogP4.51
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.99
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide (CID 58227914) is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(NCc3cccnc3)ccc12.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide?
The InChIKey is BBUZIABDKPTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O2/c28-20-4-5-21-19(3-6-23(37-21)33-13-17-2-1-7-32-12-17)24(20)25(39)34-16-22(38-8-10-40-11-9-38)18-14-35-26(36-15-18)27(29,30)31/h1-7,12,14-15,22H,8-11,13,16H2,(H,33,37)(H,34,39).
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide has a molecular weight of 571.99 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 58227914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).