5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide

C28H30FN5O4S — CID 56962770

IUPAC5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccccc2F)cc1
InChIInChI=1S/C28H30FN5O4S/c1-30-28(36)27-22-16-21(18-8-9-18)26(33(14-5-15-35)39(2,37)38)17-25(22)32-34(27)20-12-10-19(11-13-20)31-24-7-4-3-6-23(24)29/h3-4,6-7,10-13,16-18,31,35H,5,8-9,14-15H2,1-2H3,(H,30,36)
InChIKeyFVVXCZIKZPZTOU-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.29
Rot. Bonds10

About 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide

5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (PubChem CID 56962770) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
PubChem CID56962770
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccccc2F)cc1
InChIInChI=1S/C28H30FN5O4S/c1-30-28(36)27-22-16-21(18-8-9-18)26(33(14-5-15-35)39(2,37)38)17-25(22)32-34(27)20-12-10-19(11-13-20)31-24-7-4-3-6-23(24)29/h3-4,6-7,10-13,16-18,31,35H,5,8-9,14-15H2,1-2H3,(H,30,36)
InChIKeyFVVXCZIKZPZTOU-UHFFFAOYSA-N
XLogP4.29
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide (CID 56962770) is 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Nc2ccccc2F)cc1.
What is the InChIKey of 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The InChIKey is FVVXCZIKZPZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-30-28(36)27-22-16-21(18-8-9-18)26(33(14-5-15-35)39(2,37)38)17-25(22)32-34(27)20-12-10-19(11-13-20)31-24-7-4-3-6-23(24)29/h3-4,6-7,10-13,16-18,31,35H,5,8-9,14-15H2,1-2H3,(H,30,36).
What are the key properties of 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide?
5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-(2-fluoroanilino)phenyl]-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).