[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate

C36H44N6O7 — CID 163571273

IUPAC[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate
SMILESCO[C@@H]1CCN(c2cc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)CCNC(=O)OCc5ccccc5)cc34)nc(COC(C)=O)n2)C1
InChIInChI=1S/C36H44N6O7/c1-24(14-16-37-36(44)48-22-26-9-5-4-6-10-26)49-27-12-13-31-29(19-27)35(40-42(31)34-11-7-8-18-46-34)30-20-33(41-17-15-28(21-41)45-3)39-32(38-30)23-47-25(2)43/h4-6,9-10,12-13,19-20,24,28,34H,7-8,11,14-18,21-23H2,1-3H3,(H,37,44)/t24-,28-,34?/m1/s1
InChIKeyFZOATXBJZVCNFB-IESKAFPKSA-N
MW672.78 g/mol
LogP5.56
Rot. Bonds13

About [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate

[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate (PubChem CID 163571273) has the molecular formula C36H44N6O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate
PubChem CID163571273
Molecular FormulaC36H44N6O7
Molecular Weight672.78 g/mol
Exact Mass672.33
IUPAC Name[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate
SMILESCO[C@@H]1CCN(c2cc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)CCNC(=O)OCc5ccccc5)cc34)nc(COC(C)=O)n2)C1
InChIInChI=1S/C36H44N6O7/c1-24(14-16-37-36(44)48-22-26-9-5-4-6-10-26)49-27-12-13-31-29(19-27)35(40-42(31)34-11-7-8-18-46-34)30-20-33(41-17-15-28(21-41)45-3)39-32(38-30)23-47-25(2)43/h4-6,9-10,12-13,19-20,24,28,34H,7-8,11,14-18,21-23H2,1-3H3,(H,37,44)/t24-,28-,34?/m1/s1
InChIKeyFZOATXBJZVCNFB-IESKAFPKSA-N
XLogP5.56
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate with MolForge

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Related Compounds

[1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate
CID 170318456
benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
CID 166836137
benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
CID 167524271
2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate
CID 166835936
benzyl N-[3-hydroxy-3-[1-(oxan-2-yl)indazol-5-yl]propyl]carbamate
CID 175406283
tert-butyl-[3-[6-(3-methoxyazetidin-1-yl)-2-methylsulfonylpyrimidin-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxy-dimethylsilane
CID 165127683
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[(2R)-1-[(3R)-3-phenylmethoxybutoxy]propan-2-yl]oxy-2-pyridinyl]indazol-5-yl]oxysilane
CID 165127072
benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate
CID 86676692
3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
CID 174172938
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[6-[2-(3-phenylmethoxybutoxy)ethoxy]pyrazin-2-yl]indazol-5-yl]oxysilane
CID 174210407
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[5-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]-3-pyridinyl]indazol-5-yl]oxysilane
CID 174203597
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[2-[2-[(3R)-3-phenylmethoxybutoxy]ethoxymethyl]-1,3-thiazol-5-yl]indazol-5-yl]oxysilane
CID 165127080

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate?
The IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate (CID 163571273) is [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate.
What is the SMILES notation for [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate?
The canonical SMILES for [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate is CO[C@@H]1CCN(c2cc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)CCNC(=O)OCc5ccccc5)cc34)nc(COC(C)=O)n2)C1.
What is the InChIKey of [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate?
The InChIKey is FZOATXBJZVCNFB-IESKAFPKSA-N. The full InChI is InChI=1S/C36H44N6O7/c1-24(14-16-37-36(44)48-22-26-9-5-4-6-10-26)49-27-12-13-31-29(19-27)35(40-42(31)34-11-7-8-18-46-34)30-20-33(41-17-15-28(21-41)45-3)39-32(38-30)23-47-25(2)43/h4-6,9-10,12-13,19-20,24,28,34H,7-8,11,14-18,21-23H2,1-3H3,(H,37,44)/t24-,28-,34?/m1/s1.
What are the key properties of [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate?
[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate has a molecular weight of 672.78 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate is sourced from PubChem (CID 163571273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).