(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane

C32H42F4N6O2 — CID 172585625

IUPAC(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane
SMILESC/C=N\C(OC)=C(\c1nccc(OCc2cnc(-c3nc(C(F)(F)F)c(C4CC4)n3C)c(F)c2)n1)C(C)C1CC1.CC.CC
InChIInChI=1S/C28H30F4N6O2.2C2H6/c1-5-33-27(39-4)21(15(2)17-6-7-17)25-34-11-10-20(36-25)40-14-16-12-19(29)22(35-13-16)26-37-24(28(30,31)32)23(38(26)3)18-8-9-18;2*1-2/h5,10-13,15,17-18H,6-9,14H2,1-4H3;2*1-2H3/b27-21-,33-5-;;
InChIKeyKCEVZPMSGIGGTA-XRAIBDKJSA-N
MW618.72 g/mol
LogP8.39
Rot. Bonds10

About (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane

(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane (PubChem CID 172585625) has the molecular formula C32H42F4N6O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane.

Molecular Properties

Compound Name(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane
PubChem CID172585625
Molecular FormulaC32H42F4N6O2
Molecular Weight618.72 g/mol
Exact Mass618.33
IUPAC Name(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane
SMILESC/C=N\C(OC)=C(\c1nccc(OCc2cnc(-c3nc(C(F)(F)F)c(C4CC4)n3C)c(F)c2)n1)C(C)C1CC1.CC.CC
InChIInChI=1S/C28H30F4N6O2.2C2H6/c1-5-33-27(39-4)21(15(2)17-6-7-17)25-34-11-10-20(36-25)40-14-16-12-19(29)22(35-13-16)26-37-24(28(30,31)32)23(38(26)3)18-8-9-18;2*1-2/h5,10-13,15,17-18H,6-9,14H2,1-4H3;2*1-2H3/b27-21-,33-5-;;
InChIKeyKCEVZPMSGIGGTA-XRAIBDKJSA-N
XLogP8.39
TPSA87.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane?
The IUPAC name of (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane (CID 172585625) is (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane.
What is the SMILES notation for (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane?
The canonical SMILES for (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane is C/C=N\C(OC)=C(\c1nccc(OCc2cnc(-c3nc(C(F)(F)F)c(C4CC4)n3C)c(F)c2)n1)C(C)C1CC1.CC.CC.
What is the InChIKey of (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane?
The InChIKey is KCEVZPMSGIGGTA-XRAIBDKJSA-N. The full InChI is InChI=1S/C28H30F4N6O2.2C2H6/c1-5-33-27(39-4)21(15(2)17-6-7-17)25-34-11-10-20(36-25)40-14-16-12-19(29)22(35-13-16)26-37-24(28(30,31)32)23(38(26)3)18-8-9-18;2*1-2/h5,10-13,15,17-18H,6-9,14H2,1-4H3;2*1-2H3/b27-21-,33-5-;;.
What are the key properties of (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane?
(Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane has a molecular weight of 618.72 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-3-cyclopropyl-2-[4-[[6-[5-cyclopropyl-1-methyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]pyrimidin-2-yl]-1-methoxybut-1-enyl]ethanimine;ethane is sourced from PubChem (CID 172585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).