[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C27H35F3N5O2+ — CID 123992384

IUPAC[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCc1ccc(Nc2nc(N(C)C3C([N+](C)(C)C(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1
InChIInChI=1S/C27H35F3N5O2/c1-17-10-12-19(13-11-17)32-23-18(16-31)15-20(28)24(33-23)34(5)22-21(9-8-14-27(22,29)30)35(6,7)25(36)37-26(2,3)4/h10-13,15,21-22H,8-9,14H2,1-7H3,(H,32,33)/q+1
InChIKeyFTNDEYIRBTXRJR-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.15
Rot. Bonds5

About [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 123992384) has the molecular formula C27H35F3N5O2+ and a molecular weight of 518.60 g/mol. Its IUPAC name is [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID123992384
Molecular FormulaC27H35F3N5O2+
Molecular Weight518.60 g/mol
Exact Mass518.27
IUPAC Name[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCc1ccc(Nc2nc(N(C)C3C([N+](C)(C)C(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1
InChIInChI=1S/C27H35F3N5O2/c1-17-10-12-19(13-11-17)32-23-18(16-31)15-20(28)24(33-23)34(5)22-21(9-8-14-27(22,29)30)35(6,7)25(36)37-26(2,3)4/h10-13,15,21-22H,8-9,14H2,1-7H3,(H,32,33)/q+1
InChIKeyFTNDEYIRBTXRJR-UHFFFAOYSA-N
XLogP6.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 123992384) is [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is Cc1ccc(Nc2nc(N(C)C3C([N+](C)(C)C(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1.
What is the InChIKey of [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is FTNDEYIRBTXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N5O2/c1-17-10-12-19(13-11-17)32-23-18(16-31)15-20(28)24(33-23)34(5)22-21(9-8-14-27(22,29)30)35(6,7)25(36)37-26(2,3)4/h10-13,15,21-22H,8-9,14H2,1-7H3,(H,32,33)/q+1.
What are the key properties of [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 518.60 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 123992384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).