(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C25H31F3N4O3 — CID 164550975

IUPAC(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)N1CCC(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1=O
InChIInChI=1S/C25H31F3N4O3/c1-13(2)31-10-9-20(24(31)34)29-23(33)15-5-7-17-21(11-15)32(14(3)4)30-22(17)18-12-16(35-25(27)28)6-8-19(18)26/h6,8,12-15,20,25H,5,7,9-11H2,1-4H3,(H,29,33)/t15-,20?/m1/s1
InChIKeyPOLOPWWVNUZCRQ-IWPPFLRJSA-N
MW492.54 g/mol
LogP4.10
Rot. Bonds7

About (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550975) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550975
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)N1CCC(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1=O
InChIInChI=1S/C25H31F3N4O3/c1-13(2)31-10-9-20(24(31)34)29-23(33)15-5-7-17-21(11-15)32(14(3)4)30-22(17)18-12-16(35-25(27)28)6-8-19(18)26/h6,8,12-15,20,25H,5,7,9-11H2,1-4H3,(H,29,33)/t15-,20?/m1/s1
InChIKeyPOLOPWWVNUZCRQ-IWPPFLRJSA-N
XLogP4.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550975) is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)N1CCC(NC(=O)[C@@H]2CCc3c(-c4cc(OC(F)F)ccc4F)nn(C(C)C)c3C2)C1=O.
What is the InChIKey of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is POLOPWWVNUZCRQ-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-13(2)31-10-9-20(24(31)34)29-23(33)15-5-7-17-21(11-15)32(14(3)4)30-22(17)18-12-16(35-25(27)28)6-8-19(18)26/h6,8,12-15,20,25H,5,7,9-11H2,1-4H3,(H,29,33)/t15-,20?/m1/s1.
What are the key properties of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).