(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C27H25ClN4O4S — CID 59429313

IUPAC(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCc1ccc([C@H]2[C@H]3CCc4cc(C(=O)NCCS(C)(=O)=O)ccc4C3=NN2c2ccc(C#N)c(Cl)c2)o1
InChIInChI=1S/C27H25ClN4O4S/c1-16-3-10-24(36-16)26-22-9-5-17-13-18(27(33)30-11-12-37(2,34)35)6-8-21(17)25(22)31-32(26)20-7-4-19(15-29)23(28)14-20/h3-4,6-8,10,13-14,22,26H,5,9,11-12H2,1-2H3,(H,30,33)/t22-,26+/m0/s1
InChIKeyYWQXDRZXKRBIBO-BKMJKUGQSA-N
MW537.04 g/mol
LogP4.42
Rot. Bonds6

About (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429313) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
PubChem CID59429313
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCc1ccc([C@H]2[C@H]3CCc4cc(C(=O)NCCS(C)(=O)=O)ccc4C3=NN2c2ccc(C#N)c(Cl)c2)o1
InChIInChI=1S/C27H25ClN4O4S/c1-16-3-10-24(36-16)26-22-9-5-17-13-18(27(33)30-11-12-37(2,34)35)6-8-21(17)25(22)31-32(26)20-7-4-19(15-29)23(28)14-20/h3-4,6-8,10,13-14,22,26H,5,9,11-12H2,1-2H3,(H,30,33)/t22-,26+/m0/s1
InChIKeyYWQXDRZXKRBIBO-BKMJKUGQSA-N
XLogP4.42
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429313) is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is Cc1ccc([C@H]2[C@H]3CCc4cc(C(=O)NCCS(C)(=O)=O)ccc4C3=NN2c2ccc(C#N)c(Cl)c2)o1.
What is the InChIKey of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The InChIKey is YWQXDRZXKRBIBO-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-16-3-10-24(36-16)26-22-9-5-17-13-18(27(33)30-11-12-37(2,34)35)6-8-21(17)25(22)31-32(26)20-7-4-19(15-29)23(28)14-20/h3-4,6-8,10,13-14,22,26H,5,9,11-12H2,1-2H3,(H,30,33)/t22-,26+/m0/s1.
What are the key properties of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(5-methylfuran-2-yl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).