N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide

C32H32Cl2N8O — CID 135876103

About N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide (PubChem CID 135876103) has the molecular formula C32H32Cl2N8O and a molecular weight of 615.57 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• PubChem CID: 135876103
• Molecular Formula: C32H32Cl2N8O
• Molecular Weight: 615.57 g/mol
• Exact Mass: 614.21
• IUPAC Name: N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc(-c3nc4c(cnn4-c4ccccc4)[nH]3)cc2)CC1
• InChI: InChI=1S/C32H32Cl2N8O/c33-26-18-22(21-39-12-4-5-13-39)19-27(34)29(26)37-32(43)41-16-14-40(15-17-41)24-10-8-23(9-11-24)30-36-28-20-35-42(31(28)38-30)25-6-2-1-3-7-25/h1-3,6-11,18-20H,4-5,12-17,21H2,(H,36,38)(H,37,43)
• InChIKey: NFWAKAKSVNOCEL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide?

The IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide (CID 135876103) is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide is O=C(Nc1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc(-c3nc4c(cnn4-c4ccccc4)[nH]3)cc2)CC1.

What is the InChIKey of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide?

The InChIKey is NFWAKAKSVNOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O/c33-26-18-22(21-39-12-4-5-13-39)19-27(34)29(26)37-32(43)41-16-14-40(15-17-41)24-10-8-23(9-11-24)30-36-28-20-35-42(31(28)38-30)25-6-2-1-3-7-25/h1-3,6-11,18-20H,4-5,12-17,21H2,(H,36,38)(H,37,43).

What are the key properties of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide?

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 615.57 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 135876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).