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

C32H35F2N5O6S — CID 67030443

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 67030443) has the molecular formula C32H35F2N5O6S and a molecular weight of 655.72 g/mol. Its IUPAC name is ethyl 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: ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 67030443
• Molecular Formula: C32H35F2N5O6S
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.23
• IUPAC Name: ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(CN3CCCC3)cc2N[C@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C32H35F2N5O6S/c1-4-45-32(41)39-29-10-8-24(46(42,43)25-15-22(33)14-23(34)16-25)17-27(29)30(37-39)36-31(40)26-9-7-21(18-38-11-5-6-12-38)13-28(26)35-20(2)19-44-3/h7-10,13-17,20,35H,4-6,11-12,18-19H2,1-3H3,(H,36,37,40)/t20-/m1/s1
• InChIKey: JEIAOQZEWDVYBE-HXUWFJFHSA-N
• XLogP: 5.45
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate (CID 67030443) is ethyl 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 ethyl 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 ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(pyrrolidin-1-ylmethyl)benzoyl]amino]indazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(CN3CCCC3)cc2N[C@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.

What is the InChIKey of ethyl 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 JEIAOQZEWDVYBE-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H35F2N5O6S/c1-4-45-32(41)39-29-10-8-24(46(42,43)25-15-22(33)14-23(34)16-25)17-27(29)30(37-39)36-31(40)26-9-7-21(18-38-11-5-6-12-38)13-28(26)35-20(2)19-44-3/h7-10,13-17,20,35H,4-6,11-12,18-19H2,1-3H3,(H,36,37,40)/t20-/m1/s1.

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

ethyl 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 655.72 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 67030443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).