2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid

C38H47F2N7O5 — CID 171613764

IUPAC2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCCC(CC(=O)O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO
InChIInChI=1S/C38H47F2N7O5/c1-23-15-29-27(19-42-47(29)30-9-2-3-14-51-30)32(26(23)8-5-13-48)35-33(40)34-28(18-41-35)36(45-11-4-7-24(20-45)16-31(49)50)44-37(43-34)52-22-38-10-6-12-46(38)21-25(39)17-38/h15,18-19,24-25,30,48H,2-14,16-17,20-22H2,1H3,(H,49,50)/t24?,25-,30?,38+/m1/s1
InChIKeyCMDAOMMQVVGTFH-AMZZQZJBSA-N
MW719.83 g/mol
LogP5.76
Rot. Bonds11

About 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid

2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid (PubChem CID 171613764) has the molecular formula C38H47F2N7O5 and a molecular weight of 719.83 g/mol. Its IUPAC name is 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
PubChem CID171613764
Molecular FormulaC38H47F2N7O5
Molecular Weight719.83 g/mol
Exact Mass719.36
IUPAC Name2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
SMILESCc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCCC(CC(=O)O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO
InChIInChI=1S/C38H47F2N7O5/c1-23-15-29-27(19-42-47(29)30-9-2-3-14-51-30)32(26(23)8-5-13-48)35-33(40)34-28(18-41-35)36(45-11-4-7-24(20-45)16-31(49)50)44-37(43-34)52-22-38-10-6-12-46(38)21-25(39)17-38/h15,18-19,24-25,30,48H,2-14,16-17,20-22H2,1H3,(H,49,50)/t24?,25-,30?,38+/m1/s1
InChIKeyCMDAOMMQVVGTFH-AMZZQZJBSA-N
XLogP5.76
TPSA138.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid (CID 171613764) is 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid is Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCCC(CC(=O)O)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1CCCO.
What is the InChIKey of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
The InChIKey is CMDAOMMQVVGTFH-AMZZQZJBSA-N. The full InChI is InChI=1S/C38H47F2N7O5/c1-23-15-29-27(19-42-47(29)30-9-2-3-14-51-30)32(26(23)8-5-13-48)35-33(40)34-28(18-41-35)36(45-11-4-7-24(20-45)16-31(49)50)44-37(43-34)52-22-38-10-6-12-46(38)21-25(39)17-38/h15,18-19,24-25,30,48H,2-14,16-17,20-22H2,1H3,(H,49,50)/t24?,25-,30?,38+/m1/s1.
What are the key properties of 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid?
2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid has a molecular weight of 719.83 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-(3-hydroxypropyl)-6-methyl-1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 171613764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).