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

C26H28ClF3N6O2 — CID 58228227

IUPAC6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESC[C@H]1CCCN1c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H28ClF3N6O2/c1-16-3-2-8-36(16)22-7-4-18-20(34-22)6-5-19(27)23(18)24(37)31-15-21(35-9-11-38-12-10-35)17-13-32-25(33-14-17)26(28,29)30/h4-7,13-14,16,21H,2-3,8-12,15H2,1H3,(H,31,37)/t16-,21?/m0/s1
InChIKeyGDAFSYLAQWSMAO-BJQOMGFOSA-N
MW549.00 g/mol
LogP4.49
Rot. Bonds6

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

6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228227) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228227
Molecular FormulaC26H28ClF3N6O2
Molecular Weight549.00 g/mol
Exact Mass548.19
IUPAC Name6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESC[C@H]1CCCN1c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H28ClF3N6O2/c1-16-3-2-8-36(16)22-7-4-18-20(34-22)6-5-19(27)23(18)24(37)31-15-21(35-9-11-38-12-10-35)17-13-32-25(33-14-17)26(28,29)30/h4-7,13-14,16,21H,2-3,8-12,15H2,1H3,(H,31,37)/t16-,21?/m0/s1
InChIKeyGDAFSYLAQWSMAO-BJQOMGFOSA-N
XLogP4.49
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228227) is 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is C[C@H]1CCCN1c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCOCC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is GDAFSYLAQWSMAO-BJQOMGFOSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c1-16-3-2-8-36(16)22-7-4-18-20(34-22)6-5-19(27)23(18)24(37)31-15-21(35-9-11-38-12-10-35)17-13-32-25(33-14-17)26(28,29)30/h4-7,13-14,16,21H,2-3,8-12,15H2,1H3,(H,31,37)/t16-,21?/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 549.00 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-2-methylpyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).