4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C34H37N9O3 — CID 162678071

IUPAC4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccc21)N1CCOCC1
InChIInChI=1S/C34H37N9O3/c1-34(2,41-16-18-46-19-17-41)20-25(21-35)33(45)42-15-5-6-26(42)22-43-27-12-14-38-31(36)29(27)30(40-43)23-8-10-24(11-9-23)32(44)39-28-7-3-4-13-37-28/h3-4,7-14,20,26H,5-6,15-19,22H2,1-2H3,(H2,36,38)(H,37,39,44)/b25-20+/t26-/m0/s1
InChIKeyRMMVRKYXDSSYMU-GPQHKOMYSA-N
MW619.73 g/mol
LogP3.88
Rot. Bonds8

About 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 162678071) has the molecular formula C34H37N9O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID162678071
Molecular FormulaC34H37N9O3
Molecular Weight619.73 g/mol
Exact Mass619.30
IUPAC Name4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccc21)N1CCOCC1
InChIInChI=1S/C34H37N9O3/c1-34(2,41-16-18-46-19-17-41)20-25(21-35)33(45)42-15-5-6-26(42)22-43-27-12-14-38-31(36)29(27)30(40-43)23-8-10-24(11-9-23)32(44)39-28-7-3-4-13-37-28/h3-4,7-14,20,26H,5-6,15-19,22H2,1-2H3,(H2,36,38)(H,37,39,44)/b25-20+/t26-/m0/s1
InChIKeyRMMVRKYXDSSYMU-GPQHKOMYSA-N
XLogP3.88
TPSA155.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 162678071) is 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccc21)N1CCOCC1.
What is the InChIKey of 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is RMMVRKYXDSSYMU-GPQHKOMYSA-N. The full InChI is InChI=1S/C34H37N9O3/c1-34(2,41-16-18-46-19-17-41)20-25(21-35)33(45)42-15-5-6-26(42)22-43-27-12-14-38-31(36)29(27)30(40-43)23-8-10-24(11-9-23)32(44)39-28-7-3-4-13-37-28/h3-4,7-14,20,26H,5-6,15-19,22H2,1-2H3,(H2,36,38)(H,37,39,44)/b25-20+/t26-/m0/s1.
What are the key properties of 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 619.73 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[[(2S)-1-[(E)-2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 162678071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).