3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid

C38H49ClF2N6O7 — CID 175991561

About 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid

3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid (PubChem CID 175991561) has the molecular formula C38H49ClF2N6O7 and a molecular weight of 775.29 g/mol. Its IUPAC name is 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid
• PubChem CID: 175991561
• Molecular Formula: C38H49ClF2N6O7
• Molecular Weight: 775.29 g/mol
• Exact Mass: 774.33
• IUPAC Name: 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid
• SMILES: COCOc1cc(Cl)c(CCC(=O)O)c(-c2ncc3c(N4CCCC(CCNC(=O)OC(C)(C)C)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C38H49ClF2N6O7/c1-37(2,3)54-36(50)42-12-10-23-7-5-13-46(19-23)34-28-18-43-32(27-15-25(53-22-51-4)16-29(39)26(27)8-9-30(48)49)31(41)33(28)44-35(45-34)52-21-38-11-6-14-47(38)20-24(40)17-38/h15-16,18,23-24H,5-14,17,19-22H2,1-4H3,(H,42,50)(H,48,49)/t23?,24-,38+/m1/s1
• InChIKey: FCWCLPJMFAYKHF-PMPWNFDGSA-N
• XLogP: 6.57
• TPSA: 148.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.29
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid (CID 175991561) is 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid is COCOc1cc(Cl)c(CCC(=O)O)c(-c2ncc3c(N4CCCC(CCNC(=O)OC(C)(C)C)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid?

The InChIKey is FCWCLPJMFAYKHF-PMPWNFDGSA-N. The full InChI is InChI=1S/C38H49ClF2N6O7/c1-37(2,3)54-36(50)42-12-10-23-7-5-13-46(19-23)34-28-18-43-32(27-15-25(53-22-51-4)16-29(39)26(27)8-9-30(48)49)31(41)33(28)44-35(45-34)52-21-38-11-6-14-47(38)20-24(40)17-38/h15-16,18,23-24H,5-14,17,19-22H2,1-4H3,(H,42,50)(H,48,49)/t23?,24-,38+/m1/s1.

What are the key properties of 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid?

3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid has a molecular weight of 775.29 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-4-(methoxymethoxy)phenyl]propanoic acid is sourced from PubChem (CID 175991561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).