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

C26H26ClF5N6O — CID 58227933

IUPAC6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCC3CC3)ccc12
InChIInChI=1S/C26H26ClF5N6O/c27-18-4-5-19-17(3-6-21(37-19)33-11-15-1-2-15)22(18)23(39)34-14-20(38-9-7-25(28,29)8-10-38)16-12-35-24(36-13-16)26(30,31)32/h3-6,12-13,15,20H,1-2,7-11,14H2,(H,33,37)(H,34,39)
InChIKeyGFJULXCWOCZEGP-UHFFFAOYSA-N
MW568.98 g/mol
LogP5.72
Rot. Bonds8

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

6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227933) has the molecular formula C26H26ClF5N6O and a molecular weight of 568.98 g/mol. Its IUPAC name is 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227933
Molecular FormulaC26H26ClF5N6O
Molecular Weight568.98 g/mol
Exact Mass568.18
IUPAC Name6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCC3CC3)ccc12
InChIInChI=1S/C26H26ClF5N6O/c27-18-4-5-19-17(3-6-21(37-19)33-11-15-1-2-15)22(18)23(39)34-14-20(38-9-7-25(28,29)8-10-38)16-12-35-24(36-13-16)26(30,31)32/h3-6,12-13,15,20H,1-2,7-11,14H2,(H,33,37)(H,34,39)
InChIKeyGFJULXCWOCZEGP-UHFFFAOYSA-N
XLogP5.72
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227933) is 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(NCC3CC3)ccc12.
What is the InChIKey of 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is GFJULXCWOCZEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N6O/c27-18-4-5-19-17(3-6-21(37-19)33-11-15-1-2-15)22(18)23(39)34-14-20(38-9-7-25(28,29)8-10-38)16-12-35-24(36-13-16)26(30,31)32/h3-6,12-13,15,20H,1-2,7-11,14H2,(H,33,37)(H,34,39).
What are the key properties of 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 568.98 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).