N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane

C26H29F5N6O2S — CID 159795838

IUPACN-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
SMILESO=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(N3CCOCC3)ccc12.S
InChIInChI=1S/C26H27F5N6O2.H2S/c27-25(28)6-8-36(9-7-25)21(17-14-33-24(34-15-17)26(29,30)31)16-32-23(38)19-2-1-3-20-18(19)4-5-22(35-20)37-10-12-39-13-11-37;/h1-5,14-15,21H,6-13,16H2,(H,32,38);1H2/t21-;/m1./s1
InChIKeyNJDWVKRCVKVHRP-ZMBIFBSDSA-N
MW584.62 g/mol
LogP4.20
Rot. Bonds6

About N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane

N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane (PubChem CID 159795838) has the molecular formula C26H29F5N6O2S and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
PubChem CID159795838
Molecular FormulaC26H29F5N6O2S
Molecular Weight584.62 g/mol
Exact Mass584.20
IUPAC NameN-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
SMILESO=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(N3CCOCC3)ccc12.S
InChIInChI=1S/C26H27F5N6O2.H2S/c27-25(28)6-8-36(9-7-25)21(17-14-33-24(34-15-17)26(29,30)31)16-32-23(38)19-2-1-3-20-18(19)4-5-22(35-20)37-10-12-39-13-11-37;/h1-5,14-15,21H,6-13,16H2,(H,32,38);1H2/t21-;/m1./s1
InChIKeyNJDWVKRCVKVHRP-ZMBIFBSDSA-N
XLogP4.20
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane?
The IUPAC name of N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane (CID 159795838) is N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane is O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1cccc2nc(N3CCOCC3)ccc12.S.
What is the InChIKey of N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane?
The InChIKey is NJDWVKRCVKVHRP-ZMBIFBSDSA-N. The full InChI is InChI=1S/C26H27F5N6O2.H2S/c27-25(28)6-8-36(9-7-25)21(17-14-33-24(34-15-17)26(29,30)31)16-32-23(38)19-2-1-3-20-18(19)4-5-22(35-20)37-10-12-39-13-11-37;/h1-5,14-15,21H,6-13,16H2,(H,32,38);1H2/t21-;/m1./s1.
What are the key properties of N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane?
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane has a molecular weight of 584.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane is sourced from PubChem (CID 159795838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).