6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide

C30H35ClF3N8O6P — CID 86697789

About 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide

6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide (PubChem CID 86697789) has the molecular formula C30H35ClF3N8O6P and a molecular weight of 727.08 g/mol. Its IUPAC name is 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
• PubChem CID: 86697789
• Molecular Formula: C30H35ClF3N8O6P
• Molecular Weight: 727.08 g/mol
• Exact Mass: 726.21
• IUPAC Name: 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4Cl)nc3C(=O)NC)n2)c(OC)c1)OCC
• InChI: InChI=1S/C30H35ClF3N8O6P/c1-5-47-49(45,48-6-2)17-18-8-9-22(24(14-18)46-4)40-29-36-16-20(30(32,33)34)27(41-29)39-23-11-10-21(38-25(23)28(44)35-3)19-15-37-42(26(19)31)12-7-13-43/h8-11,14-16,43H,5-7,12-13,17H2,1-4H3,(H,35,44)(H2,36,39,40,41)
• InChIKey: NUZQKJFJNIRMBK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.08
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The IUPAC name of 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide (CID 86697789) is 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4Cl)nc3C(=O)NC)n2)c(OC)c1)OCC.

What is the InChIKey of 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

The InChIKey is NUZQKJFJNIRMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N8O6P/c1-5-47-49(45,48-6-2)17-18-8-9-22(24(14-18)46-4)40-29-36-16-20(30(32,33)34)27(41-29)39-23-11-10-21(38-25(23)28(44)35-3)19-15-37-42(26(19)31)12-7-13-43/h8-11,14-16,43H,5-7,12-13,17H2,1-4H3,(H,35,44)(H2,36,39,40,41).

What are the key properties of 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide?

6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide has a molecular weight of 727.08 g/mol, XLogP of 6.41, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 86697789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).