N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide

C24H32F2N5O3+ — CID 170349731

IUPACN-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(C)(O)CC2)cc1NC(=O)c1cccc(C(C)(F)F)[n+]1O
InChIInChI=1S/C24H31F2N5O3/c1-23(33)10-8-16(9-11-23)28-14-15-12-18(20(30(3)4)13-17(15)27)29-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,27,32-34H,8-11H2,1-4H3/p+1/b28-14+
InChIKeyBJLXRDVWLOOXBB-CCVNUDIWSA-O
MW476.55 g/mol
LogP3.34
Rot. Bonds6

About N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170349731) has the molecular formula C24H32F2N5O3+ and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170349731
Molecular FormulaC24H32F2N5O3+
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(C)(O)CC2)cc1NC(=O)c1cccc(C(C)(F)F)[n+]1O
InChIInChI=1S/C24H31F2N5O3/c1-23(33)10-8-16(9-11-23)28-14-15-12-18(20(30(3)4)13-17(15)27)29-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,27,32-34H,8-11H2,1-4H3/p+1/b28-14+
InChIKeyBJLXRDVWLOOXBB-CCVNUDIWSA-O
XLogP3.34
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide (CID 170349731) is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide is CN(C)c1cc(N)c(/C=N/C2CCC(C)(O)CC2)cc1NC(=O)c1cccc(C(C)(F)F)[n+]1O.
What is the InChIKey of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is BJLXRDVWLOOXBB-CCVNUDIWSA-O. The full InChI is InChI=1S/C24H31F2N5O3/c1-23(33)10-8-16(9-11-23)28-14-15-12-18(20(30(3)4)13-17(15)27)29-22(32)19-6-5-7-21(31(19)34)24(2,25)26/h5-7,12-14,16,27,32-34H,8-11H2,1-4H3/p+1/b28-14+.
What are the key properties of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170349731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).