N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide

C26H36F2N5O3+ — CID 170351464

IUPACN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCNC1C=C(N(C)C)C(NC(=O)c2cccc(C(F)F)[n+]2O)=C/C1=C/NC1CCC(O)(C2CC2)CC1
InChIInChI=1S/C26H35F2N5O3/c1-29-19-14-23(32(2)3)20(31-25(34)22-6-4-5-21(24(27)28)33(22)36)13-16(19)15-30-18-9-11-26(35,12-10-18)17-7-8-17/h4-6,13-15,17-19,24,29,34-36H,7-12H2,1-3H3/p+1
InChIKeyFCGAWLUBUCQKQG-UHFFFAOYSA-O
MW504.60 g/mol
LogP2.37
Rot. Bonds8

About N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide

N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170351464) has the molecular formula C26H36F2N5O3+ and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170351464
Molecular FormulaC26H36F2N5O3+
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC NameN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCNC1C=C(N(C)C)C(NC(=O)c2cccc(C(F)F)[n+]2O)=C/C1=C/NC1CCC(O)(C2CC2)CC1
InChIInChI=1S/C26H35F2N5O3/c1-29-19-14-23(32(2)3)20(31-25(34)22-6-4-5-21(24(27)28)33(22)36)13-16(19)15-30-18-9-11-26(35,12-10-18)17-7-8-17/h4-6,13-15,17-19,24,29,34-36H,7-12H2,1-3H3/p+1
InChIKeyFCGAWLUBUCQKQG-UHFFFAOYSA-O
XLogP2.37
TPSA100.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide (CID 170351464) is N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide is CNC1C=C(N(C)C)C(NC(=O)c2cccc(C(F)F)[n+]2O)=C/C1=C/NC1CCC(O)(C2CC2)CC1.
What is the InChIKey of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is FCGAWLUBUCQKQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35F2N5O3/c1-29-19-14-23(32(2)3)20(31-25(34)22-6-4-5-21(24(27)28)33(22)36)13-16(19)15-30-18-9-11-26(35,12-10-18)17-7-8-17/h4-6,13-15,17-19,24,29,34-36H,7-12H2,1-3H3/p+1.
What are the key properties of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)amino]methylidene]-6-(dimethylamino)-4-(methylamino)cyclohexa-1,5-dien-1-yl]-6-(difluoromethyl)-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170351464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).