5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide

C28H29F3N6O6S — CID 175430526

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCC1(c2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCCc5ccc(F)cc5)c4)c3C(N)=O)no2)CCOCC1
InChIInChI=1S/C28H29F3N6O6S/c1-28(9-12-41-13-10-28)21-15-22(36-43-21)33-26-23(25(32)38)24(34-35-26)17-4-7-19(37-44(39,40)27(30)31)20(14-17)42-11-8-16-2-5-18(29)6-3-16/h2-7,14-15,27,37H,8-13H2,1H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyQVBWJABLJWXRIP-UHFFFAOYSA-N
MW634.64 g/mol
LogP4.70
Rot. Bonds12

About 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 175430526) has the molecular formula C28H29F3N6O6S and a molecular weight of 634.64 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide
PubChem CID175430526
Molecular FormulaC28H29F3N6O6S
Molecular Weight634.64 g/mol
Exact Mass634.18
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCC1(c2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCCc5ccc(F)cc5)c4)c3C(N)=O)no2)CCOCC1
InChIInChI=1S/C28H29F3N6O6S/c1-28(9-12-41-13-10-28)21-15-22(36-43-21)33-26-23(25(32)38)24(34-35-26)17-4-7-19(37-44(39,40)27(30)31)20(14-17)42-11-8-16-2-5-18(29)6-3-16/h2-7,14-15,27,37H,8-13H2,1H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyQVBWJABLJWXRIP-UHFFFAOYSA-N
XLogP4.70
TPSA174.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.64
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 175430553
3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 175430511
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]-1H-pyrazole-4-carboxamide
CID 175430517
5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[(5-methylpyrazin-2-yl)amino]-1H-pyrazole-4-carboxamide
CID 166905167
5-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)cyclopropyl]oxyphenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide;5-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1H-pyrazole-4-carboxamide
CID 175430509
5-[3-[(1S)-1-(4-fluorophenyl)ethoxy]-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]-1H-pyrazole-4-carboxamide
CID 166905181
5-[3-[(1S)-1-(4-chlorophenyl)ethoxy]-4-(difluoromethylsulfonylamino)phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166905178
5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166905103
5-[4-(ethylsulfonylamino)-2-[(4-fluorophenyl)methoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 166904985
6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]pyridine-3-carboxamide
CID 168945949
N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946493
5-(4-aminophenyl)-3-(pyridin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 170044357

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide (CID 175430526) is 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide is CC1(c2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCCc5ccc(F)cc5)c4)c3C(N)=O)no2)CCOCC1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is QVBWJABLJWXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O6S/c1-28(9-12-41-13-10-28)21-15-22(36-43-21)33-26-23(25(32)38)24(34-35-26)17-4-7-19(37-44(39,40)27(30)31)20(14-17)42-11-8-16-2-5-18(29)6-3-16/h2-7,14-15,27,37H,8-13H2,1H3,(H2,32,38)(H2,33,34,35,36).
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 634.64 g/mol, XLogP of 4.70, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-(4-methyloxan-4-yl)-1,2-oxazol-3-yl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175430526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).