(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C30H25F4N7O4 — CID 126643187

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H25F4N7O4/c1-15-8-25-35-11-18(12-41(25)37-15)17-6-7-22-20(9-17)28(16(2)42)38-40(22)14-26(43)39-13-19(31)10-23(39)29(44)36-21-4-3-5-24(27(21)32)45-30(33)34/h3-9,11-12,19,23,30H,10,13-14H2,1-2H3,(H,36,44)/t19-,23+/m1/s1
InChIKeySJBCDPZJXCCJCF-XXBNENTESA-N
MW623.57 g/mol
LogP4.58
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643187) has the molecular formula C30H25F4N7O4 and a molecular weight of 623.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643187
Molecular FormulaC30H25F4N7O4
Molecular Weight623.57 g/mol
Exact Mass623.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H25F4N7O4/c1-15-8-25-35-11-18(12-41(25)37-15)17-6-7-22-20(9-17)28(16(2)42)38-40(22)14-26(43)39-13-19(31)10-23(39)29(44)36-21-4-3-5-24(27(21)32)45-30(33)34/h3-9,11-12,19,23,30H,10,13-14H2,1-2H3,(H,36,44)/t19-,23+/m1/s1
InChIKeySJBCDPZJXCCJCF-XXBNENTESA-N
XLogP4.58
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643187) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SJBCDPZJXCCJCF-XXBNENTESA-N. The full InChI is InChI=1S/C30H25F4N7O4/c1-15-8-25-35-11-18(12-41(25)37-15)17-6-7-22-20(9-17)28(16(2)42)38-40(22)14-26(43)39-13-19(31)10-23(39)29(44)36-21-4-3-5-24(27(21)32)45-30(33)34/h3-9,11-12,19,23,30H,10,13-14H2,1-2H3,(H,36,44)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(difluoromethoxy)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).