7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine

C40H49F2N7O3 — CID 171613596

IUPAC7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESC=CCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](OCC=C)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C40H49F2N7O3/c1-4-6-12-29-26(3)19-32-30(22-44-49(32)33-13-7-8-18-51-33)34(29)37-35(42)36-31(21-43-37)38(47-15-9-11-28(24-47)50-17-5-2)46-39(45-36)52-25-40-14-10-16-48(40)23-27(41)20-40/h4-5,19,21-22,27-28,33H,1-2,6-18,20,23-25H2,3H3/t27-,28-,33?,40+/m1/s1
InChIKeyFSVNFRGOXZYLHH-MOJHIRPISA-N
MW713.87 g/mol
LogP7.43
Rot. Bonds12

About 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine

7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 171613596) has the molecular formula C40H49F2N7O3 and a molecular weight of 713.87 g/mol. Its IUPAC name is 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine
PubChem CID171613596
Molecular FormulaC40H49F2N7O3
Molecular Weight713.87 g/mol
Exact Mass713.39
IUPAC Name7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine
SMILESC=CCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](OCC=C)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C40H49F2N7O3/c1-4-6-12-29-26(3)19-32-30(22-44-49(32)33-13-7-8-18-51-33)34(29)37-35(42)36-31(21-43-37)38(47-15-9-11-28(24-47)50-17-5-2)46-39(45-36)52-25-40-14-10-16-48(40)23-27(41)20-40/h4-5,19,21-22,27-28,33H,1-2,6-18,20,23-25H2,3H3/t27-,28-,33?,40+/m1/s1
InChIKeyFSVNFRGOXZYLHH-MOJHIRPISA-N
XLogP7.43
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

(3R)-4-[2-(1H-indol-4-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]-3-methylmorpholine
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US11453683, Example 257
CID 156124865
US11453683, Example 249
CID 156124900
US11453683, Example 391
CID 156124919
US11453683, Example 332
CID 156125276
US11453683, Example 331
CID 156125321
US20230279025, Example 376
CID 168679331
US20240294551, Example 48
CID 171613313
8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
CID 171767090
US20240294551, Example 134
CID 172142688
US20240294551, Example 32
CID 172142691
US20240294551, Example 104
CID 172142695

Frequently Asked Questions

What is the IUPAC name of 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine (CID 171613596) is 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine is C=CCCc1c(C)cc2c(cnn2C2CCCCO2)c1-c1ncc2c(N3CCC[C@@H](OCC=C)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.
What is the InChIKey of 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine?
The InChIKey is FSVNFRGOXZYLHH-MOJHIRPISA-N. The full InChI is InChI=1S/C40H49F2N7O3/c1-4-6-12-29-26(3)19-32-30(22-44-49(32)33-13-7-8-18-51-33)34(29)37-35(42)36-31(21-43-37)38(47-15-9-11-28(24-47)50-17-5-2)46-39(45-36)52-25-40-14-10-16-48(40)23-27(41)20-40/h4-5,19,21-22,27-28,33H,1-2,6-18,20,23-25H2,3H3/t27-,28-,33?,40+/m1/s1.
What are the key properties of 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine?
7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 713.87 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 171613596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).