4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide

C21H23F2IN5O2PS — CID 134438823

IUPAC4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1NPI
InChIInChI=1S/C21H23F2IN5O2PS/c1-25-20(31)17-14(26-13-6-5-11(10-3-4-10)7-15(13)33-2)8-16(27-18(17)29-32-24)28-19(30)12-9-21(12,22)23/h5-8,10,12,32H,3-4,9H2,1-2H3,(H,25,31)(H3,26,27,28,29,30)
InChIKeyJKIGYOBZLLXLJT-UHFFFAOYSA-N
MW605.39 g/mol
LogP5.73
Rot. Bonds9

About 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide

4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide (PubChem CID 134438823) has the molecular formula C21H23F2IN5O2PS and a molecular weight of 605.39 g/mol. Its IUPAC name is 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide
PubChem CID134438823
Molecular FormulaC21H23F2IN5O2PS
Molecular Weight605.39 g/mol
Exact Mass605.03
IUPAC Name4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1NPI
InChIInChI=1S/C21H23F2IN5O2PS/c1-25-20(31)17-14(26-13-6-5-11(10-3-4-10)7-15(13)33-2)8-16(27-18(17)29-32-24)28-19(30)12-9-21(12,22)23/h5-8,10,12,32H,3-4,9H2,1-2H3,(H,25,31)(H3,26,27,28,29,30)
InChIKeyJKIGYOBZLLXLJT-UHFFFAOYSA-N
XLogP5.73
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.39
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438702
(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438704
2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide
CID 134438706
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438816
(1R)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438859
cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 134438862
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[dimethylamino(iodophosphanyl)amino]-5-formyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 142329780
N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane
CID 142329819
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane
CID 142329937
N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 153432576
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 166647477
N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166843908

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide?
The IUPAC name of 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide (CID 134438823) is 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide is CNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1NPI.
What is the InChIKey of 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide?
The InChIKey is JKIGYOBZLLXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2IN5O2PS/c1-25-20(31)17-14(26-13-6-5-11(10-3-4-10)7-15(13)33-2)8-16(27-18(17)29-32-24)28-19(30)12-9-21(12,22)23/h5-8,10,12,32H,3-4,9H2,1-2H3,(H,25,31)(H3,26,27,28,29,30).
What are the key properties of 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide?
4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide has a molecular weight of 605.39 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-2-(iodophosphanylamino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 134438823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).