methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C33H35FN8O5 — CID 135149149

IUPACmethyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1
InChIInChI=1S/C33H35FN8O5/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45)/t24-,28+/m1/s1
InChIKeyDMHVNYCKZCMPIP-YWEHKCAJSA-N
MW642.69 g/mol
LogP2.91
Rot. Bonds8

About methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 135149149) has the molecular formula C33H35FN8O5 and a molecular weight of 642.69 g/mol. Its IUPAC name is methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID135149149
Molecular FormulaC33H35FN8O5
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC Namemethyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1
InChIInChI=1S/C33H35FN8O5/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45)/t24-,28+/m1/s1
InChIKeyDMHVNYCKZCMPIP-YWEHKCAJSA-N
XLogP2.91
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 135149149) is methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)CC2)nc1.
What is the InChIKey of methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is DMHVNYCKZCMPIP-YWEHKCAJSA-N. The full InChI is InChI=1S/C33H35FN8O5/c1-19(43)31-26-12-21(23-15-35-20(2)36-16-23)4-6-27(26)42(39-31)18-30(44)41-17-24(34)13-28(41)32(45)38-25-8-10-40(11-9-25)29-7-5-22(14-37-29)33(46)47-3/h4-7,12,14-16,24-25,28H,8-11,13,17-18H2,1-3H3,(H,38,45)/t24-,28+/m1/s1.
What are the key properties of methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 642.69 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 135149149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).