1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

C39H43ClFN5O4 — CID 167631856

IUPAC1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESC=CCCCCCO[C@@H]1CCN(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(CC=C)c32)[C@@H]1C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C39H43ClFN5O4/c1-5-7-8-9-10-19-50-34-17-18-45(39(34)33(48)16-15-27-13-11-14-32(40)36(27)41)35(49)24-46-38-28(12-6-2)20-29(30-22-42-26(4)43-23-30)21-31(38)37(44-46)25(3)47/h5-6,11,13-14,20-23,34,39H,1-2,7-10,12,15-19,24H2,3-4H3/t34-,39-/m1/s1
InChIKeyHZQJDNDSIASYFP-FXBDCZLJSA-N
MW700.26 g/mol
LogP7.46
Rot. Bonds17

About 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (PubChem CID 167631856) has the molecular formula C39H43ClFN5O4 and a molecular weight of 700.26 g/mol. Its IUPAC name is 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
PubChem CID167631856
Molecular FormulaC39H43ClFN5O4
Molecular Weight700.26 g/mol
Exact Mass699.30
IUPAC Name1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESC=CCCCCCO[C@@H]1CCN(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(CC=C)c32)[C@@H]1C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C39H43ClFN5O4/c1-5-7-8-9-10-19-50-34-17-18-45(39(34)33(48)16-15-27-13-11-14-32(40)36(27)41)35(49)24-46-38-28(12-6-2)20-29(30-22-42-26(4)43-23-30)21-31(38)37(44-46)25(3)47/h5-6,11,13-14,20-23,34,39H,1-2,7-10,12,15-19,24H2,3-4H3/t34-,39-/m1/s1
InChIKeyHZQJDNDSIASYFP-FXBDCZLJSA-N
XLogP7.46
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 135178911
(7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane
CID 167708190
2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 166697065
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135319255
tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 162768774
(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166767307
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170349480
[3-acetyl-1-[2-(2-formyl-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-7-yl]methyl acetate
CID 171817553
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone
CID 147187258
2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-N-(3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;methane
CID 159289447
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 147866988
2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 171817438

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (CID 167631856) is 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is C=CCCCCCO[C@@H]1CCN(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(CC=C)c32)[C@@H]1C(=O)CCc1cccc(Cl)c1F.
What is the InChIKey of 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The InChIKey is HZQJDNDSIASYFP-FXBDCZLJSA-N. The full InChI is InChI=1S/C39H43ClFN5O4/c1-5-7-8-9-10-19-50-34-17-18-45(39(34)33(48)16-15-27-13-11-14-32(40)36(27)41)35(49)24-46-38-28(12-6-2)20-29(30-22-42-26(4)43-23-30)21-31(38)37(44-46)25(3)47/h5-6,11,13-14,20-23,34,39H,1-2,7-10,12,15-19,24H2,3-4H3/t34-,39-/m1/s1.
What are the key properties of 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one has a molecular weight of 700.26 g/mol, XLogP of 7.46, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-hept-6-enoxypyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 167631856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).