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

C27H28FN5O3S — CID 56962929

IUPAC5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Nc4ccc(F)cc4)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C27H28FN5O3S/c1-4-32(37(3,35)36)25-16-24-23(15-22(25)17-5-6-17)26(27(34)29-2)33(31-24)21-13-11-20(12-14-21)30-19-9-7-18(28)8-10-19/h7-17,30H,4-6H2,1-3H3,(H,29,34)
InChIKeyWCXFNNXNOQUUDC-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.93
Rot. Bonds8

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

5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide (PubChem CID 56962929) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
PubChem CID56962929
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Nc4ccc(F)cc4)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C27H28FN5O3S/c1-4-32(37(3,35)36)25-16-24-23(15-22(25)17-5-6-17)26(27(34)29-2)33(31-24)21-13-11-20(12-14-21)30-19-9-7-18(28)8-10-19/h7-17,30H,4-6H2,1-3H3,(H,29,34)
InChIKeyWCXFNNXNOQUUDC-UHFFFAOYSA-N
XLogP4.93
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide (CID 56962929) is 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide is CCN(c1cc2nn(-c3ccc(Nc4ccc(F)cc4)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
The InChIKey is WCXFNNXNOQUUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-4-32(37(3,35)36)25-16-24-23(15-22(25)17-5-6-17)26(27(34)29-2)33(31-24)21-13-11-20(12-14-21)30-19-9-7-18(28)8-10-19/h7-17,30H,4-6H2,1-3H3,(H,29,34).
What are the key properties of 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide?
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).