methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate

C31H33F2N5O6S — CID 67030712

About methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 67030712) has the molecular formula C31H33F2N5O6S and a molecular weight of 641.70 g/mol. Its IUPAC name is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 67030712
• Molecular Formula: C31H33F2N5O6S
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.21
• IUPAC Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate
• SMILES: COC[C@@H](C)Nc1cc(CN2CCCC2)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H33F2N5O6S/c1-19(18-43-2)34-27-12-20(17-37-10-4-5-11-37)6-8-25(27)30(39)35-29-26-16-23(7-9-28(26)38(36-29)31(40)44-3)45(41,42)24-14-21(32)13-22(33)15-24/h6-9,12-16,19,34H,4-5,10-11,17-18H2,1-3H3,(H,35,36,39)/t19-/m1/s1
• InChIKey: KJXQXNWSAPYYEX-LJQANCHMSA-N
• XLogP: 5.06
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate (CID 67030712) is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate.

What is the SMILES notation for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate?

The canonical SMILES for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate is COC[C@@H](C)Nc1cc(CN2CCCC2)ccc1C(=O)Nc1nn(C(=O)OC)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate?

The InChIKey is KJXQXNWSAPYYEX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H33F2N5O6S/c1-19(18-43-2)34-27-12-20(17-37-10-4-5-11-37)6-8-25(27)30(39)35-29-26-16-23(7-9-28(26)38(36-29)31(40)44-3)45(41,42)24-14-21(32)13-22(33)15-24/h6-9,12-16,19,34H,4-5,10-11,17-18H2,1-3H3,(H,35,36,39)/t19-/m1/s1.

What are the key properties of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate?

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 67030712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).