(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

C31H26F4N8O4 — CID 126623540

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C31H26F4N8O4/c1-16(44)29-21-9-18(19-12-36-26-11-22(17-5-6-17)39-43(26)13-19)7-8-23(21)42(40-29)15-28(45)41-14-20(32)10-24(41)30(46)38-25-3-2-4-27(37-25)47-31(33,34)35/h2-4,7-9,11-13,17,20,24H,5-6,10,14-15H2,1H3,(H,37,38,46)/t20-,24+/m1/s1
InChIKeyTVZUJKBSWXOHFD-YKSBVNFPSA-N
MW650.59 g/mol
LogP4.70
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126623540) has the molecular formula C31H26F4N8O4 and a molecular weight of 650.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126623540
Molecular FormulaC31H26F4N8O4
Molecular Weight650.59 g/mol
Exact Mass650.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C31H26F4N8O4/c1-16(44)29-21-9-18(19-12-36-26-11-22(17-5-6-17)39-43(26)13-19)7-8-23(21)42(40-29)15-28(45)41-14-20(32)10-24(41)30(46)38-25-3-2-4-27(37-25)47-31(33,34)35/h2-4,7-9,11-13,17,20,24H,5-6,10,14-15H2,1H3,(H,37,38,46)/t20-,24+/m1/s1
InChIKeyTVZUJKBSWXOHFD-YKSBVNFPSA-N
XLogP4.70
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126623540) is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is TVZUJKBSWXOHFD-YKSBVNFPSA-N. The full InChI is InChI=1S/C31H26F4N8O4/c1-16(44)29-21-9-18(19-12-36-26-11-22(17-5-6-17)39-43(26)13-19)7-8-23(21)42(40-29)15-28(45)41-14-20(32)10-24(41)30(46)38-25-3-2-4-27(37-25)47-31(33,34)35/h2-4,7-9,11-13,17,20,24H,5-6,10,14-15H2,1H3,(H,37,38,46)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 650.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).