methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

C31H38F2N6O7S — CID 67030500

About methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67030500) has the molecular formula C31H38F2N6O7S and a molecular weight of 676.74 g/mol. Its IUPAC name is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• PubChem CID: 67030500
• Molecular Formula: C31H38F2N6O7S
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.25
• IUPAC Name: methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
• SMILES: COCC(C)Nc1cc(OCCN2CCCC2)ccc1C(=O)Nc1nn(C(=O)OC)c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
• InChI: InChI=1S/C31H38F2N6O7S/c1-20(19-44-2)34-27-17-23(46-13-12-37-9-4-5-10-37)6-7-25(27)30(40)35-29-26-18-38(11-8-28(26)39(36-29)31(41)45-3)47(42,43)24-15-21(32)14-22(33)16-24/h6-7,14-17,20,34H,4-5,8-13,18-19H2,1-3H3,(H,35,36,40)
• InChIKey: CTTINGURZOZNCG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The IUPAC name of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67030500) is methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

What is the SMILES notation for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The canonical SMILES for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is COCC(C)Nc1cc(OCCN2CCCC2)ccc1C(=O)Nc1nn(C(=O)OC)c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.

What is the InChIKey of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

The InChIKey is CTTINGURZOZNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O7S/c1-20(19-44-2)34-27-17-23(46-13-12-37-9-4-5-10-37)6-7-25(27)30(40)35-29-26-18-38(11-8-28(26)39(36-29)31(41)45-3)47(42,43)24-15-21(32)14-22(33)16-24/h6-7,14-17,20,34H,4-5,8-13,18-19H2,1-3H3,(H,35,36,40).

What are the key properties of methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?

methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 676.74 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(1-methoxypropan-2-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67030500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).