[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium

C23H31F2N6O+ — CID 123473019

IUPAC[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
SMILESCNC1C([N+](C)(C)c2cnc(C(N)=O)c(Nc3ccc4c(c3)CCC4)n2)CCCC1(F)F
InChIInChI=1S/C23H30F2N6O/c1-27-20-17(8-5-11-23(20,24)25)31(2,3)18-13-28-19(21(26)32)22(30-18)29-16-10-9-14-6-4-7-15(14)12-16/h9-10,12-13,17,20,27H,4-8,11H2,1-3H3,(H2-,26,29,30,32)/p+1
InChIKeyNOTRKQAXWPCGQZ-UHFFFAOYSA-O
MW445.54 g/mol
LogP3.15
Rot. Bonds6

About [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium

[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium (PubChem CID 123473019) has the molecular formula C23H31F2N6O+ and a molecular weight of 445.54 g/mol. Its IUPAC name is [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
PubChem CID123473019
Molecular FormulaC23H31F2N6O+
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
SMILESCNC1C([N+](C)(C)c2cnc(C(N)=O)c(Nc3ccc4c(c3)CCC4)n2)CCCC1(F)F
InChIInChI=1S/C23H30F2N6O/c1-27-20-17(8-5-11-23(20,24)25)31(2,3)18-13-28-19(21(26)32)22(30-18)29-16-10-9-14-6-4-7-15(14)12-16/h9-10,12-13,17,20,27H,4-8,11H2,1-3H3,(H2-,26,29,30,32)/p+1
InChIKeyNOTRKQAXWPCGQZ-UHFFFAOYSA-O
XLogP3.15
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
CID 123330099
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide
CID 147401933
3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide
CID 140627285
6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 129192227
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
4-N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80762685
5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide
CID 123520930
3-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 166872504
N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80926308
2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192405
2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide
CID 166872528
3-[(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 176741920

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The IUPAC name of [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium (CID 123473019) is [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium.
What is the SMILES notation for [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The canonical SMILES for [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium is CNC1C([N+](C)(C)c2cnc(C(N)=O)c(Nc3ccc4c(c3)CCC4)n2)CCCC1(F)F.
What is the InChIKey of [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
The InChIKey is NOTRKQAXWPCGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F2N6O/c1-27-20-17(8-5-11-23(20,24)25)31(2,3)18-13-28-19(21(26)32)22(30-18)29-16-10-9-14-6-4-7-15(14)12-16/h9-10,12-13,17,20,27H,4-8,11H2,1-3H3,(H2-,26,29,30,32)/p+1.
What are the key properties of [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium?
[5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium has a molecular weight of 445.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-6-(2,3-dihydro-1H-inden-5-ylamino)pyrazin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium is sourced from PubChem (CID 123473019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).