6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H30ClF3N6O3 — CID 58228199

IUPAC6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCC[C@@H]1COc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C27H30ClF3N6O3/c1-36-8-2-3-18(36)16-40-23-7-4-19-21(35-23)6-5-20(28)24(19)25(38)32-15-22(37-9-11-39-12-10-37)17-13-33-26(34-14-17)27(29,30)31/h4-7,13-14,18,22H,2-3,8-12,15-16H2,1H3,(H,32,38)/t18-,22?/m1/s1
InChIKeyBEZBCSBVHFEKGY-ZZWBGTBQSA-N
MW579.02 g/mol
LogP3.97
Rot. Bonds8

About 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228199) has the molecular formula C27H30ClF3N6O3 and a molecular weight of 579.02 g/mol. Its IUPAC name is 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228199
Molecular FormulaC27H30ClF3N6O3
Molecular Weight579.02 g/mol
Exact Mass578.20
IUPAC Name6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCC[C@@H]1COc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C27H30ClF3N6O3/c1-36-8-2-3-18(36)16-40-23-7-4-19-21(35-23)6-5-20(28)24(19)25(38)32-15-22(37-9-11-39-12-10-37)17-13-33-26(34-14-17)27(29,30)31/h4-7,13-14,18,22H,2-3,8-12,15-16H2,1H3,(H,32,38)/t18-,22?/m1/s1
InChIKeyBEZBCSBVHFEKGY-ZZWBGTBQSA-N
XLogP3.97
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.02
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228199) is 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CN1CCC[C@@H]1COc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is BEZBCSBVHFEKGY-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3/c1-36-8-2-3-18(36)16-40-23-7-4-19-21(35-23)6-5-20(28)24(19)25(38)32-15-22(37-9-11-39-12-10-37)17-13-33-26(34-14-17)27(29,30)31/h4-7,13-14,18,22H,2-3,8-12,15-16H2,1H3,(H,32,38)/t18-,22?/m1/s1.
What are the key properties of 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 579.02 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).