2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

C41H30ClF2N9O5S2 — CID 91456736

About 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate

2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (PubChem CID 91456736) has the molecular formula C41H30ClF2N9O5S2 and a molecular weight of 866.33 g/mol. Its IUPAC name is 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
• PubChem CID: 91456736
• Molecular Formula: C41H30ClF2N9O5S2
• Molecular Weight: 866.33 g/mol
• Exact Mass: 865.15
• IUPAC Name: 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate
• SMILES: CC(C)NC(=O)N(c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F)N(C(=O)OCCCl)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
• InChI: InChI=1S/C41H30ClF2N9O5S2/c1-23(2)49-40(56)52(32-19-24(7-9-28(32)43)30-11-14-45-38-26(21-47-50(30)38)36(54)34-5-3-17-59-34)53(41(57)58-16-13-42)33-20-25(8-10-29(33)44)31-12-15-46-39-27(22-48-51(31)39)37(55)35-6-4-18-60-35/h3-12,14-15,17-23H,13,16H2,1-2H3,(H,49,56)
• InChIKey: QKWHTNILJPPWOC-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 156.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.33
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The IUPAC name of 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate (CID 91456736) is 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate.

What is the SMILES notation for 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The canonical SMILES for 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is CC(C)NC(=O)N(c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F)N(C(=O)OCCCl)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F.

What is the InChIKey of 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

The InChIKey is QKWHTNILJPPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30ClF2N9O5S2/c1-23(2)49-40(56)52(32-19-24(7-9-28(32)43)30-11-14-45-38-26(21-47-50(30)38)36(54)34-5-3-17-59-34)53(41(57)58-16-13-42)33-20-25(8-10-29(33)44)31-12-15-46-39-27(22-48-51(31)39)37(55)35-6-4-18-60-35/h3-12,14-15,17-23H,13,16H2,1-2H3,(H,49,56).

What are the key properties of 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate?

2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate has a molecular weight of 866.33 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethyl N-[2-fluoro-N-(propan-2-ylcarbamoyl)-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]anilino]-N-[2-fluoro-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]carbamate is sourced from PubChem (CID 91456736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).