4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C33H43N7O5S — CID 126742263

IUPAC4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCC(=O)N1CC[C@@H]2CN(c3cc(C(=O)NS(=O)(=O)CCCN4CCOCC4)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21
InChIInChI=1S/C33H43N7O5S/c1-23(41)39-15-11-25-22-38(14-12-28(25)39)29-21-27(33(42)36-46(43,44)20-6-13-37-16-18-45-19-17-37)34-32-30(29)31(24-7-5-8-24)35-40(32)26-9-3-2-4-10-26/h2-4,9-10,21,24-25,28H,5-8,11-20,22H2,1H3,(H,36,42)/t25-,28+/m1/s1
InChIKeyAHSTWSWROVVGDZ-NAKRPHOHSA-N
MW649.82 g/mol
LogP2.92
Rot. Bonds9

About 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742263) has the molecular formula C33H43N7O5S and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126742263
Molecular FormulaC33H43N7O5S
Molecular Weight649.82 g/mol
Exact Mass649.30
IUPAC Name4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCC(=O)N1CC[C@@H]2CN(c3cc(C(=O)NS(=O)(=O)CCCN4CCOCC4)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21
InChIInChI=1S/C33H43N7O5S/c1-23(41)39-15-11-25-22-38(14-12-28(25)39)29-21-27(33(42)36-46(43,44)20-6-13-37-16-18-45-19-17-37)34-32-30(29)31(24-7-5-8-24)35-40(32)26-9-3-2-4-10-26/h2-4,9-10,21,24-25,28H,5-8,11-20,22H2,1H3,(H,36,42)/t25-,28+/m1/s1
InChIKeyAHSTWSWROVVGDZ-NAKRPHOHSA-N
XLogP2.92
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742263) is 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is CC(=O)N1CC[C@@H]2CN(c3cc(C(=O)NS(=O)(=O)CCCN4CCOCC4)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.
What is the InChIKey of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is AHSTWSWROVVGDZ-NAKRPHOHSA-N. The full InChI is InChI=1S/C33H43N7O5S/c1-23(41)39-15-11-25-22-38(14-12-28(25)39)29-21-27(33(42)36-46(43,44)20-6-13-37-16-18-45-19-17-37)34-32-30(29)31(24-7-5-8-24)35-40(32)26-9-3-2-4-10-26/h2-4,9-10,21,24-25,28H,5-8,11-20,22H2,1H3,(H,36,42)/t25-,28+/m1/s1.
What are the key properties of 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 649.82 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-N-(3-morpholin-4-ylpropylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).