6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide

C26H26ClF3N6O4 — CID 58228174

IUPAC6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide
SMILESO=C1CC[C@@H](COc2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)N1
InChIInChI=1S/C26H26ClF3N6O4/c27-18-3-4-19-17(2-6-22(35-19)40-14-16-1-5-21(37)34-16)23(18)24(38)31-13-20(36-7-9-39-10-8-36)15-11-32-25(33-12-15)26(28,29)30/h2-4,6,11-12,16,20H,1,5,7-10,13-14H2,(H,31,38)(H,34,37)/t16-,20?/m0/s1
InChIKeyFXFUQNKKPDMUQV-DJZRFWRSSA-N
MW578.98 g/mol
LogP3.16
Rot. Bonds8

About 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide (PubChem CID 58228174) has the molecular formula C26H26ClF3N6O4 and a molecular weight of 578.98 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide
PubChem CID58228174
Molecular FormulaC26H26ClF3N6O4
Molecular Weight578.98 g/mol
Exact Mass578.17
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide
SMILESO=C1CC[C@@H](COc2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)N1
InChIInChI=1S/C26H26ClF3N6O4/c27-18-3-4-19-17(2-6-22(35-19)40-14-16-1-5-21(37)34-16)23(18)24(38)31-13-20(36-7-9-39-10-8-36)15-11-32-25(33-12-15)26(28,29)30/h2-4,6,11-12,16,20H,1,5,7-10,13-14H2,(H,31,38)(H,34,37)/t16-,20?/m0/s1
InChIKeyFXFUQNKKPDMUQV-DJZRFWRSSA-N
XLogP3.16
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.98
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide with MolForge

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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-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide (CID 58228174) is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide is O=C1CC[C@@H](COc2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)N1.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide?
The InChIKey is FXFUQNKKPDMUQV-DJZRFWRSSA-N. The full InChI is InChI=1S/C26H26ClF3N6O4/c27-18-3-4-19-17(2-6-22(35-19)40-14-16-1-5-21(37)34-16)23(18)24(38)31-13-20(36-7-9-39-10-8-36)15-11-32-25(33-12-15)26(28,29)30/h2-4,6,11-12,16,20H,1,5,7-10,13-14H2,(H,31,38)(H,34,37)/t16-,20?/m0/s1.
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide has a molecular weight of 578.98 g/mol, XLogP of 3.16, 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-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]quinoline-5-carboxamide is sourced from PubChem (CID 58228174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).