N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C25H29F3N6O5S — CID 134579392

IUPACN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCN(c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2c1c(=O)n(C)n2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C25H29F3N6O5S/c1-32-24(36)21-17(29-16-10-9-15(25(26,27)28)12-18(16)33(2)40(3,37)38)13-19(31-23(35)14-7-8-14)30-22(21)34(32)20-6-4-5-11-39-20/h9-10,12-14,20H,4-8,11H2,1-3H3,(H2,29,30,31,35)
InChIKeyOGPRFWNRZLPZHG-UHFFFAOYSA-N
MW582.61 g/mol
LogP3.94
Rot. Bonds7

About N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134579392) has the molecular formula C25H29F3N6O5S and a molecular weight of 582.61 g/mol. Its IUPAC name is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID134579392
Molecular FormulaC25H29F3N6O5S
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC NameN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCN(c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2c1c(=O)n(C)n2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C25H29F3N6O5S/c1-32-24(36)21-17(29-16-10-9-15(25(26,27)28)12-18(16)33(2)40(3,37)38)13-19(31-23(35)14-7-8-14)30-22(21)34(32)20-6-4-5-11-39-20/h9-10,12-14,20H,4-8,11H2,1-3H3,(H2,29,30,31,35)
InChIKeyOGPRFWNRZLPZHG-UHFFFAOYSA-N
XLogP3.94
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134579392) is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CN(c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2c1c(=O)n(C)n2C1CCCCO1)S(C)(=O)=O.
What is the InChIKey of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is OGPRFWNRZLPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O5S/c1-32-24(36)21-17(29-16-10-9-15(25(26,27)28)12-18(16)33(2)40(3,37)38)13-19(31-23(35)14-7-8-14)30-22(21)34(32)20-6-4-5-11-39-20/h9-10,12-14,20H,4-8,11H2,1-3H3,(H2,29,30,31,35).
What are the key properties of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 582.61 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]-4-(trifluoromethyl)anilino]-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134579392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).