methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate

C31H29FN8O5 — CID 126643080

IUPACmethyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)n1
InChIInChI=1S/C31H29FN8O5/c1-17-9-27-33-13-20(14-40(27)36-17)19-7-8-24-23(10-19)30(18(2)41)37-39(24)16-28(42)38-15-21(32)11-25(38)31(44)35-26-6-4-5-22(34-26)12-29(43)45-3/h4-10,13-14,21,25H,11-12,15-16H2,1-3H3,(H,34,35,44)/t21-,25+/m1/s1
InChIKeyGKZHWMNYXBTBSA-BWKNWUBXSA-N
MW612.62 g/mol
LogP2.95
Rot. Bonds8

About methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate

methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate (PubChem CID 126643080) has the molecular formula C31H29FN8O5 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate
PubChem CID126643080
Molecular FormulaC31H29FN8O5
Molecular Weight612.62 g/mol
Exact Mass612.22
IUPAC Namemethyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)n1
InChIInChI=1S/C31H29FN8O5/c1-17-9-27-33-13-20(14-40(27)36-17)19-7-8-24-23(10-19)30(18(2)41)37-39(24)16-28(42)38-15-21(32)11-25(38)31(44)35-26-6-4-5-22(34-26)12-29(43)45-3/h4-10,13-14,21,25H,11-12,15-16H2,1-3H3,(H,34,35,44)/t21-,25+/m1/s1
InChIKeyGKZHWMNYXBTBSA-BWKNWUBXSA-N
XLogP2.95
TPSA153.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate (CID 126643080) is methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate is COC(=O)Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)ccc32)n1.
What is the InChIKey of methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate?
The InChIKey is GKZHWMNYXBTBSA-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H29FN8O5/c1-17-9-27-33-13-20(14-40(27)36-17)19-7-8-24-23(10-19)30(18(2)41)37-39(24)16-28(42)38-15-21(32)11-25(38)31(44)35-26-6-4-5-22(34-26)12-29(43)45-3/h4-10,13-14,21,25H,11-12,15-16H2,1-3H3,(H,34,35,44)/t21-,25+/m1/s1.
What are the key properties of methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate?
methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate has a molecular weight of 612.62 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-pyridinyl]acetate is sourced from PubChem (CID 126643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).