ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate

C40H52F2N8O4 — CID 171613313

IUPACethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C40H52F2N8O4/c1-3-52-33(51)13-5-4-11-28-25(2)18-31-29(21-45-50(31)32-12-6-7-17-53-32)34(28)37-35(42)36-30(20-44-37)38(48-15-8-10-27(43)23-48)47-39(46-36)54-24-40-14-9-16-49(40)22-26(41)19-40/h18,20-21,26-27,32H,3-17,19,22-24,43H2,1-2H3/t26-,27-,32?,40+/m1/s1
InChIKeyAYOIDFGORCFMAI-RSGCBMOPSA-N
MW746.90 g/mol
LogP6.35
Rot. Bonds12

About ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate

ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate (PubChem CID 171613313) has the molecular formula C40H52F2N8O4 and a molecular weight of 746.90 g/mol. Its IUPAC name is ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate
PubChem CID171613313
Molecular FormulaC40H52F2N8O4
Molecular Weight746.90 g/mol
Exact Mass746.41
IUPAC Nameethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate
SMILESCCOC(=O)CCCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C40H52F2N8O4/c1-3-52-33(51)13-5-4-11-28-25(2)18-31-29(21-45-50(31)32-12-6-7-17-53-32)34(28)37-35(42)36-30(20-44-37)38(48-15-8-10-27(43)23-48)47-39(46-36)54-24-40-14-9-16-49(40)22-26(41)19-40/h18,20-21,26-27,32H,3-17,19,22-24,43H2,1-2H3/t26-,27-,32?,40+/m1/s1
InChIKeyAYOIDFGORCFMAI-RSGCBMOPSA-N
XLogP6.35
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate?
The IUPAC name of ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate (CID 171613313) is ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate is CCOC(=O)CCCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.
What is the InChIKey of ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate?
The InChIKey is AYOIDFGORCFMAI-RSGCBMOPSA-N. The full InChI is InChI=1S/C40H52F2N8O4/c1-3-52-33(51)13-5-4-11-28-25(2)18-31-29(21-45-50(31)32-12-6-7-17-53-32)34(28)37-35(42)36-30(20-44-37)38(48-15-8-10-27(43)23-48)47-39(46-36)54-24-40-14-9-16-49(40)22-26(41)19-40/h18,20-21,26-27,32H,3-17,19,22-24,43H2,1-2H3/t26-,27-,32?,40+/m1/s1.
What are the key properties of ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate?
ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate has a molecular weight of 746.90 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]pentanoate is sourced from PubChem (CID 171613313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).