N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C35H38ClF2N9O3S — CID 178002012

About N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002012) has the molecular formula C35H38ClF2N9O3S and a molecular weight of 738.27 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-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-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002012
• Molecular Formula: C35H38ClF2N9O3S
• Molecular Weight: 738.27 g/mol
• Exact Mass: 737.25
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(-c2cnc(N3CCN(C(=O)/C=C/CN(C)C)CC3)c(N3CC(F)(F)C3)c2)nc1Nc1ncc(C(=O)Nc2c(C)cccc2Cl)s1
• InChI: InChI=1S/C35H38ClF2N9O3S/c1-22-7-5-8-24(36)30(22)42-33(49)28-19-40-34(51-28)43-31-27(50-4)11-10-25(41-31)23-17-26(47-20-35(37,38)21-47)32(39-18-23)46-15-13-45(14-16-46)29(48)9-6-12-44(2)3/h5-11,17-19H,12-16,20-21H2,1-4H3,(H,42,49)(H,40,41,43)/b9-6+
• InChIKey: UIFRDZLNIYTVPY-RMKNXTFCSA-N
• XLogP: 5.79
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.27
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-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-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002012) is N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-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-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-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-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is COc1ccc(-c2cnc(N3CCN(C(=O)/C=C/CN(C)C)CC3)c(N3CC(F)(F)C3)c2)nc1Nc1ncc(C(=O)Nc2c(C)cccc2Cl)s1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is UIFRDZLNIYTVPY-RMKNXTFCSA-N. The full InChI is InChI=1S/C35H38ClF2N9O3S/c1-22-7-5-8-24(36)30(22)42-33(49)28-19-40-34(51-28)43-31-27(50-4)11-10-25(41-31)23-17-26(47-20-35(37,38)21-47)32(39-18-23)46-15-13-45(14-16-46)29(48)9-6-12-44(2)3/h5-11,17-19H,12-16,20-21H2,1-4H3,(H,42,49)(H,40,41,43)/b9-6+.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 738.27 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3,3-difluoroazetidin-1-yl)-6-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).