(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

C38H40ClN7O6 — CID 154684963

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 154684963) has the molecular formula C38H40ClN7O6 and a molecular weight of 726.23 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 154684963
• Molecular Formula: C38H40ClN7O6
• Molecular Weight: 726.23 g/mol
• Exact Mass: 725.27
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cncc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(CN[C@@H](CO)C(=O)O)cc1Cl
• InChI: InChI=1S/C38H40ClN7O6/c1-24-30(4-2-5-36(24)51-9-3-7-45-8-6-29(48)21-45)31-17-42-19-35-32(31)18-44-46(35)20-28-12-37(52-23-26-10-25(13-40)14-41-15-26)27(11-33(28)39)16-43-34(22-47)38(49)50/h2,4-5,10-12,14-15,17-19,29,34,43,47-48H,3,6-9,16,20-23H2,1H3,(H,49,50)/t29-,34+/m1/s1
• InChIKey: ZTBAOCYPOSGRIK-SJHOIFEDSA-N
• XLogP: 4.32
• TPSA: 178.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.23
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid (CID 154684963) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cncc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(CN[C@@H](CO)C(=O)O)cc1Cl.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is ZTBAOCYPOSGRIK-SJHOIFEDSA-N. The full InChI is InChI=1S/C38H40ClN7O6/c1-24-30(4-2-5-36(24)51-9-3-7-45-8-6-29(48)21-45)31-17-42-19-35-32(31)18-44-46(35)20-28-12-37(52-23-26-10-25(13-40)14-41-15-26)27(11-33(28)39)16-43-34(22-47)38(49)50/h2,4-5,10-12,14-15,17-19,29,34,43,47-48H,3,6-9,16,20-23H2,1H3,(H,49,50)/t29-,34+/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 726.23 g/mol, XLogP of 4.32, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 154684963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).