6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol

C35H37F6N5O6 — CID 174338861

IUPAC6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(Oc2ccc(/C=C(\F)c3cncc(N4CC(F)(F)C4)n3)c(N3CCCC4(CCN(CC5CC5)CC4)C3)c2C(F)(F)F)c(O)c1O
InChIInChI=1S/C35H37F6N5O6/c36-21(22-13-42-14-24(43-22)46-17-34(37,38)18-46)12-20-4-5-23(52-32-30(50)28(48)27(47)29(49)31(32)51)25(35(39,40)41)26(20)45-9-1-6-33(16-45)7-10-44(11-8-33)15-19-2-3-19/h4-5,12-14,19,47-51H,1-3,6-11,15-18H2/b21-12-
InChIKeyNVHPOABHVDTHLE-MTJSOVHGSA-N
MW737.70 g/mol
LogP6.83
Rot. Bonds8

About 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol

6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol (PubChem CID 174338861) has the molecular formula C35H37F6N5O6 and a molecular weight of 737.70 g/mol. Its IUPAC name is 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol
PubChem CID174338861
Molecular FormulaC35H37F6N5O6
Molecular Weight737.70 g/mol
Exact Mass737.26
IUPAC Name6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(Oc2ccc(/C=C(\F)c3cncc(N4CC(F)(F)C4)n3)c(N3CCCC4(CCN(CC5CC5)CC4)C3)c2C(F)(F)F)c(O)c1O
InChIInChI=1S/C35H37F6N5O6/c36-21(22-13-42-14-24(43-22)46-17-34(37,38)18-46)12-20-4-5-23(52-32-30(50)28(48)27(47)29(49)31(32)51)25(35(39,40)41)26(20)45-9-1-6-33(16-45)7-10-44(11-8-33)15-19-2-3-19/h4-5,12-14,19,47-51H,1-3,6-11,15-18H2/b21-12-
InChIKeyNVHPOABHVDTHLE-MTJSOVHGSA-N
XLogP6.83
TPSA145.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.70
LogP ≤ 56.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol (CID 174338861) is 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(Oc2ccc(/C=C(\F)c3cncc(N4CC(F)(F)C4)n3)c(N3CCCC4(CCN(CC5CC5)CC4)C3)c2C(F)(F)F)c(O)c1O.
What is the InChIKey of 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol?
The InChIKey is NVHPOABHVDTHLE-MTJSOVHGSA-N. The full InChI is InChI=1S/C35H37F6N5O6/c36-21(22-13-42-14-24(43-22)46-17-34(37,38)18-46)12-20-4-5-23(52-32-30(50)28(48)27(47)29(49)31(32)51)25(35(39,40)41)26(20)45-9-1-6-33(16-45)7-10-44(11-8-33)15-19-2-3-19/h4-5,12-14,19,47-51H,1-3,6-11,15-18H2/b21-12-.
What are the key properties of 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol?
6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol has a molecular weight of 737.70 g/mol, XLogP of 6.83, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[9-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-4-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-2-(trifluoromethyl)phenoxy]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).