6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate

C₇₇H₈₀BrClF₂₅N₂₅O₄ — CID 158934998

About 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate (PubChem CID 158934998) has the molecular formula C₇₇H₈₀BrClF₂₅N₂₅O₄ and a molecular weight of 2009.96 g/mol. Its IUPAC name is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 158934998
• Molecular Formula: C₇₇H₈₀BrClF₂₅N₂₅O₄
• Molecular Weight: 2009.96 g/mol
• Exact Mass: 2007.53
• IUPAC Name: 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.COCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.FC1(F)CCC(Nc2cc(CBr)nc(-n3ccc(C(F)(F)F)n3)n2)CC1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C(F)(F)F)n3)n2)CC1.OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C17H18F5N5O2.C16H18F5N5O.C15H15BrF5N5.C15H16F5N5O.C14H13ClF5N5/c1-2-29-14(28)11-9-13(23-10-3-6-16(18,19)7-4-10)25-15(24-11)27-8-5-12(26-27)17(20,21)22;1-27-9-11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21;16-8-10-7-12(22-9-1-4-14(17,18)5-2-9)24-13(23-10)26-6-3-11(25-26)15(19,20)21;16-14(17)4-1-9(2-5-14)21-12-7-10(8-26)22-13(23-12)25-6-3-11(24-25)15(18,19)20;15-10-7-11(21-8-1-4-13(16,17)5-2-8)23-12(22-10)25-6-3-9(24-25)14(18,19)20/h5,8-10H,2-4,6-7H2,1H3,(H,23,24,25);4,7-8,10H,2-3,5-6,9H2,1H3,(H,22,23,24);3,6-7,9H,1-2,4-5,8H2,(H,22,23,24);3,6-7,9,26H,1-2,4-5,8H2,(H,21,22,23);3,6-8H,1-2,4-5H2,(H,21,22,23)
• InChIKey: JJNOCNGDKBXKEB-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 333.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.96
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate (CID 158934998) is 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate is CCOC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.COCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.FC1(F)CCC(Nc2cc(CBr)nc(-n3ccc(C(F)(F)F)n3)n2)CC1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C(F)(F)F)n3)n2)CC1.OCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.

What is the InChIKey of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate?

The InChIKey is JJNOCNGDKBXKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5O2.C16H18F5N5O.C15H15BrF5N5.C15H16F5N5O.C14H13ClF5N5/c1-2-29-14(28)11-9-13(23-10-3-6-16(18,19)7-4-10)25-15(24-11)27-8-5-12(26-27)17(20,21)22;1-27-9-11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21;16-8-10-7-12(22-9-1-4-14(17,18)5-2-9)24-13(23-10)26-6-3-11(25-26)15(19,20)21;16-14(17)4-1-9(2-5-14)21-12-7-10(8-26)22-13(23-12)25-6-3-11(24-25)15(18,19)20;15-10-7-11(21-8-1-4-13(16,17)5-2-8)23-12(22-10)25-6-3-9(24-25)14(18,19)20/h5,8-10H,2-4,6-7H2,1H3,(H,23,24,25);4,7-8,10H,2-3,5-6,9H2,1H3,(H,22,23,24);3,6-7,9H,1-2,4-5,8H2,(H,22,23,24);3,6-7,9,26H,1-2,4-5,8H2,(H,21,22,23);3,6-8H,1-2,4-5H2,(H,21,22,23).

What are the key properties of 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate?

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate has a molecular weight of 2009.96 g/mol, XLogP of 19.72, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;ethyl 6-[(4,4-difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 158934998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158934998 — identifiers, structure, computed properties (public domain)

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