6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide

C26H26ClF5N6O2 — CID 58228512

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](O)C3)ccc12
InChIInChI=1S/C26H26ClF5N6O2/c27-18-2-3-19-17(1-4-21(36-19)38-8-5-16(39)14-38)22(18)23(40)33-13-20(37-9-6-25(28,29)7-10-37)15-11-34-24(35-12-15)26(30,31)32/h1-4,11-12,16,20,39H,5-10,13-14H2,(H,33,40)/t16-,20?/m1/s1
InChIKeyFUERKKHTGJMGSR-QRIPLOBPSA-N
MW584.98 g/mol
LogP4.47
Rot. Bonds6

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 58228512) has the molecular formula C26H26ClF5N6O2 and a molecular weight of 584.98 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID58228512
Molecular FormulaC26H26ClF5N6O2
Molecular Weight584.98 g/mol
Exact Mass584.17
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](O)C3)ccc12
InChIInChI=1S/C26H26ClF5N6O2/c27-18-2-3-19-17(1-4-21(36-19)38-8-5-16(39)14-38)22(18)23(40)33-13-20(37-9-6-25(28,29)7-10-37)15-11-34-24(35-12-15)26(30,31)32/h1-4,11-12,16,20,39H,5-10,13-14H2,(H,33,40)/t16-,20?/m1/s1
InChIKeyFUERKKHTGJMGSR-QRIPLOBPSA-N
XLogP4.47
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.98
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide (CID 58228512) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](O)C3)ccc12.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is FUERKKHTGJMGSR-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H26ClF5N6O2/c27-18-2-3-19-17(1-4-21(36-19)38-8-5-16(39)14-38)22(18)23(40)33-13-20(37-9-6-25(28,29)7-10-37)15-11-34-24(35-12-15)26(30,31)32/h1-4,11-12,16,20,39H,5-10,13-14H2,(H,33,40)/t16-,20?/m1/s1.
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 584.98 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 58228512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).