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

C33H40F2N6O7S — CID 67030656

IUPACethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(OCCN3CCCC3)cc2NC2CCOCC2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C33H40F2N6O7S/c1-2-47-33(43)41-30-7-12-40(49(44,45)26-18-22(34)17-23(35)19-26)21-28(30)31(38-41)37-32(42)27-6-5-25(48-16-13-39-10-3-4-11-39)20-29(27)36-24-8-14-46-15-9-24/h5-6,17-20,24,36H,2-4,7-16,21H2,1H3,(H,37,38,42)
InChIKeyINWXXEYWKDFMPZ-UHFFFAOYSA-N
MW702.78 g/mol
LogP4.23
Rot. Bonds11

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

ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 67030656) has the molecular formula C33H40F2N6O7S and a molecular weight of 702.78 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID67030656
Molecular FormulaC33H40F2N6O7S
Molecular Weight702.78 g/mol
Exact Mass702.26
IUPAC Nameethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(OCCN3CCCC3)cc2NC2CCOCC2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C33H40F2N6O7S/c1-2-47-33(43)41-30-7-12-40(49(44,45)26-18-22(34)17-23(35)19-26)21-28(30)31(38-41)37-32(42)27-6-5-25(48-16-13-39-10-3-4-11-39)20-29(27)36-24-8-14-46-15-9-24/h5-6,17-20,24,36H,2-4,7-16,21H2,1H3,(H,37,38,42)
InChIKeyINWXXEYWKDFMPZ-UHFFFAOYSA-N
XLogP4.23
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 67030656) is ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-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 ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(OCCN3CCCC3)cc2NC2CCOCC2)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is INWXXEYWKDFMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O7S/c1-2-47-33(43)41-30-7-12-40(49(44,45)26-18-22(34)17-23(35)19-26)21-28(30)31(38-41)37-32(42)27-6-5-25(48-16-13-39-10-3-4-11-39)20-29(27)36-24-8-14-46-15-9-24/h5-6,17-20,24,36H,2-4,7-16,21H2,1H3,(H,37,38,42).
What are the key properties of ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 702.78 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-(oxan-4-ylamino)-4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).