N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

C30H32ClFN6O3Si — CID 154403580

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 154403580) has the molecular formula C30H32ClFN6O3Si and a molecular weight of 607.16 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
• PubChem CID: 154403580
• Molecular Formula: C30H32ClFN6O3Si
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.20
• IUPAC Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
• SMILES: C[Si](C)(C)CCOCn1nc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)c2cc(-c3cccnc3)cnc21
• InChI: InChI=1S/C30H32ClFN6O3Si/c1-42(2,3)10-9-41-18-38-29-23(11-21(15-35-29)20-5-4-8-33-14-20)28(37-38)22-13-26(34-16-22)30(40)36-27(17-39)19-6-7-25(32)24(31)12-19/h4-8,11-16,27,34,39H,9-10,17-18H2,1-3H3,(H,36,40)/t27-/m1/s1
• InChIKey: HGXLZFURYSLXMN-HHHXNRCGSA-N
• XLogP: 6.06
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide (CID 154403580) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is C[Si](C)(C)CCOCn1nc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)c2cc(-c3cccnc3)cnc21.

What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?

The InChIKey is HGXLZFURYSLXMN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32ClFN6O3Si/c1-42(2,3)10-9-41-18-38-29-23(11-21(15-35-29)20-5-4-8-33-14-20)28(37-38)22-13-26(34-16-22)30(40)36-27(17-39)19-6-7-25(32)24(31)12-19/h4-8,11-16,27,34,39H,9-10,17-18H2,1-3H3,(H,36,40)/t27-/m1/s1.

What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide?

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 607.16 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 154403580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).