N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C32H34F6N8O3S — CID 175683014

IUPACN-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILES[H]/N=C(\c1ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c2ccc(F)cc2)c1)c1c(N)ncc(-c2cnn(C3CCN(C)C(C(F)(F)F)C3)c2)c1NC
InChIInChI=1S/C32H34F6N8O3S/c1-17(18-4-7-21(33)8-5-18)49-25-12-19(6-9-24(25)44-50(47,48)31(34)35)28(39)27-29(41-2)23(15-42-30(27)40)20-14-43-46(16-20)22-10-11-45(3)26(13-22)32(36,37)38/h4-9,12,14-17,22,26,31,39,44H,10-11,13H2,1-3H3,(H3,40,41,42)/b39-28+/t17-,22?,26?/m0/s1
InChIKeyRPDADVKRKFARKC-VUYWVAMISA-N
MW724.73 g/mol
LogP6.43
Rot. Bonds11

About N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175683014) has the molecular formula C32H34F6N8O3S and a molecular weight of 724.73 g/mol. Its IUPAC name is N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID175683014
Molecular FormulaC32H34F6N8O3S
Molecular Weight724.73 g/mol
Exact Mass724.24
IUPAC NameN-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILES[H]/N=C(\c1ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c2ccc(F)cc2)c1)c1c(N)ncc(-c2cnn(C3CCN(C)C(C(F)(F)F)C3)c2)c1NC
InChIInChI=1S/C32H34F6N8O3S/c1-17(18-4-7-21(33)8-5-18)49-25-12-19(6-9-24(25)44-50(47,48)31(34)35)28(39)27-29(41-2)23(15-42-30(27)40)20-14-43-46(16-20)22-10-11-45(3)26(13-22)32(36,37)38/h4-9,12,14-17,22,26,31,39,44H,10-11,13H2,1-3H3,(H3,40,41,42)/b39-28+/t17-,22?,26?/m0/s1
InChIKeyRPDADVKRKFARKC-VUYWVAMISA-N
XLogP6.43
TPSA151.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.73
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175683014) is N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is [H]/N=C(\c1ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c2ccc(F)cc2)c1)c1c(N)ncc(-c2cnn(C3CCN(C)C(C(F)(F)F)C3)c2)c1NC.
What is the InChIKey of N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is RPDADVKRKFARKC-VUYWVAMISA-N. The full InChI is InChI=1S/C32H34F6N8O3S/c1-17(18-4-7-21(33)8-5-18)49-25-12-19(6-9-24(25)44-50(47,48)31(34)35)28(39)27-29(41-2)23(15-42-30(27)40)20-14-43-46(16-20)22-10-11-45(3)26(13-22)32(36,37)38/h4-9,12,14-17,22,26,31,39,44H,10-11,13H2,1-3H3,(H3,40,41,42)/b39-28+/t17-,22?,26?/m0/s1.
What are the key properties of N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 724.73 g/mol, XLogP of 6.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-4-(methylamino)-5-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboximidoyl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175683014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).