N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C33H34ClFN8O3S — CID 178002021

About N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002021) has the molecular formula C33H34ClFN8O3S and a molecular weight of 677.21 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002021
• Molecular Formula: C33H34ClFN8O3S
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.21
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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(C)cccc5Cl)s4)n3)cc2N2CC[C@H](F)C2)CC1
• InChI: InChI=1S/C33H34ClFN8O3S/c1-4-28(44)41-12-14-42(15-13-41)31-25(43-11-10-22(35)19-43)16-21(17-36-31)24-8-9-26(46-3)30(38-24)40-33-37-18-27(47-33)32(45)39-29-20(2)6-5-7-23(29)34/h4-9,16-18,22H,1,10-15,19H2,2-3H3,(H,39,45)(H,37,38,40)/t22-/m0/s1
• InChIKey: WXCWRYZJDCCTPZ-QFIPXVFZSA-N
• XLogP: 5.95
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002021) is N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-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(C)cccc5Cl)s4)n3)cc2N2CC[C@H](F)C2)CC1.

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

The InChIKey is WXCWRYZJDCCTPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34ClFN8O3S/c1-4-28(44)41-12-14-42(15-13-41)31-25(43-11-10-22(35)19-43)16-21(17-36-31)24-8-9-26(46-3)30(38-24)40-33-37-18-27(47-33)32(45)39-29-20(2)6-5-7-23(29)34/h4-9,16-18,22H,1,10-15,19H2,2-3H3,(H,39,45)(H,37,38,40)/t22-/m0/s1.

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

N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 677.21 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[5-[(3S)-3-fluoropyrrolidin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).