2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide

C32H35F3N6O4 — CID 59730513

IUPAC2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide
SMILESCCC[C@]12CCN1CC2NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2
InChIInChI=1S/C32H35F3N6O4/c1-5-13-31-14-16-39(31)18-25(31)36-28(42)23-17-21(45-4)10-11-24(23)41-26-22(27(37-41)32(33,34)35)12-15-40(30(26)44)20-8-6-19(7-9-20)29(43)38(2)3/h6-11,17,25H,5,12-16,18H2,1-4H3,(H,36,42)/t25?,31-/m1/s1
InChIKeyQLPDDHVYBQLQBB-LDCRUHPQSA-N
MW624.66 g/mol
LogP4.16
Rot. Bonds8

About 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide (PubChem CID 59730513) has the molecular formula C32H35F3N6O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide.

Molecular Properties

Compound Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide
PubChem CID59730513
Molecular FormulaC32H35F3N6O4
Molecular Weight624.66 g/mol
Exact Mass624.27
IUPAC Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide
SMILESCCC[C@]12CCN1CC2NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2
InChIInChI=1S/C32H35F3N6O4/c1-5-13-31-14-16-39(31)18-25(31)36-28(42)23-17-21(45-4)10-11-24(23)41-26-22(27(37-41)32(33,34)35)12-15-40(30(26)44)20-8-6-19(7-9-20)29(43)38(2)3/h6-11,17,25H,5,12-16,18H2,1-4H3,(H,36,42)/t25?,31-/m1/s1
InChIKeyQLPDDHVYBQLQBB-LDCRUHPQSA-N
XLogP4.16
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide?
The IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide (CID 59730513) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide.
What is the SMILES notation for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide?
The canonical SMILES for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide is CCC[C@]12CCN1CC2NC(=O)c1cc(OC)ccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(C(=O)N(C)C)cc1)CC2.
What is the InChIKey of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide?
The InChIKey is QLPDDHVYBQLQBB-LDCRUHPQSA-N. The full InChI is InChI=1S/C32H35F3N6O4/c1-5-13-31-14-16-39(31)18-25(31)36-28(42)23-17-21(45-4)10-11-24(23)41-26-22(27(37-41)32(33,34)35)12-15-40(30(26)44)20-8-6-19(7-9-20)29(43)38(2)3/h6-11,17,25H,5,12-16,18H2,1-4H3,(H,36,42)/t25?,31-/m1/s1.
What are the key properties of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide?
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide has a molecular weight of 624.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(4R)-4-propyl-1-azabicyclo[2.2.0]hexan-3-yl]benzamide is sourced from PubChem (CID 59730513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).