6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H30ClF3N6O2 — CID 58227984

IUPAC6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(NC[C@H]3CCCO3)ccc12
InChIInChI=1S/C27H30ClF3N6O2/c28-20-7-8-21-19(6-9-23(36-21)32-15-18-5-4-12-39-18)24(20)25(38)33-16-22(37-10-2-1-3-11-37)17-13-34-26(35-14-17)27(29,30)31/h6-9,13-14,18,22H,1-5,10-12,15-16H2,(H,32,36)(H,33,38)/t18-,22?/m1/s1
InChIKeyFVBWVRKWKJUNTF-ZZWBGTBQSA-N
MW563.02 g/mol
LogP5.24
Rot. Bonds8

About 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227984) has the molecular formula C27H30ClF3N6O2 and a molecular weight of 563.02 g/mol. Its IUPAC name is 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227984
Molecular FormulaC27H30ClF3N6O2
Molecular Weight563.02 g/mol
Exact Mass562.21
IUPAC Name6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(NC[C@H]3CCCO3)ccc12
InChIInChI=1S/C27H30ClF3N6O2/c28-20-7-8-21-19(6-9-23(36-21)32-15-18-5-4-12-39-18)24(20)25(38)33-16-22(37-10-2-1-3-11-37)17-13-34-26(35-14-17)27(29,30)31/h6-9,13-14,18,22H,1-5,10-12,15-16H2,(H,32,36)(H,33,38)/t18-,22?/m1/s1
InChIKeyFVBWVRKWKJUNTF-ZZWBGTBQSA-N
XLogP5.24
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227984) is 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCCCC1)c1c(Cl)ccc2nc(NC[C@H]3CCCO3)ccc12.
What is the InChIKey of 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is FVBWVRKWKJUNTF-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H30ClF3N6O2/c28-20-7-8-21-19(6-9-23(36-21)32-15-18-5-4-12-39-18)24(20)25(38)33-16-22(37-10-2-1-3-11-37)17-13-34-26(35-14-17)27(29,30)31/h6-9,13-14,18,22H,1-5,10-12,15-16H2,(H,32,36)(H,33,38)/t18-,22?/m1/s1.
What are the key properties of 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 563.02 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2R)-oxolan-2-yl]methylamino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).