N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C33H34ClFN8O4S — CID 178002019

About N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002019) has the molecular formula C33H34ClFN8O4S and a molecular weight of 693.21 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002019
• Molecular Formula: C33H34ClFN8O4S
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.21
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5Cl)s4)n3)cc2N(CCO)C2CC2)CC1
• InChI: InChI=1S/C33H34ClFN8O4S/c1-3-28(45)41-11-13-42(14-12-41)31-25(43(15-16-44)21-7-8-21)17-20(18-36-31)24-9-10-26(47-2)30(38-24)40-33-37-19-27(48-33)32(46)39-29-22(34)5-4-6-23(29)35/h3-6,9-10,17-19,21,44H,1,7-8,11-16H2,2H3,(H,39,46)(H,37,38,40)
• InChIKey: YOLQWIRTBBLKKT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002019) is N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5Cl)s4)n3)cc2N(CCO)C2CC2)CC1.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is YOLQWIRTBBLKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN8O4S/c1-3-28(45)41-11-13-42(14-12-41)31-25(43(15-16-44)21-7-8-21)17-20(18-36-31)24-9-10-26(47-2)30(38-24)40-33-37-19-27(48-33)32(46)39-29-22(34)5-4-6-23(29)35/h3-6,9-10,17-19,21,44H,1,7-8,11-16H2,2H3,(H,39,46)(H,37,38,40).

What are the key properties of N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 693.21 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-2-[[6-[5-[cyclopropyl(2-hydroxyethyl)amino]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).