N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C29H33F2N5O2 — CID 170425387

About N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 170425387) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 170425387
• Molecular Formula: C29H33F2N5O2
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1ccnc(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccc3n2CCNC3)C2CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C29H33F2N5O2/c1-18-11-14-33-19(2)25(18)20-3-5-22(6-4-20)34-28(38)26(21-9-12-29(30,31)13-10-21)35-27(37)24-8-7-23-17-32-15-16-36(23)24/h3-8,11,14,21,26,32H,9-10,12-13,15-17H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: XSHHYUQRGVIUGN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 170425387) is N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1ccnc(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccc3n2CCNC3)C2CCC(F)(F)CC2)cc1.

What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is XSHHYUQRGVIUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c1-18-11-14-33-19(2)25(18)20-3-5-22(6-4-20)34-28(38)26(21-9-12-29(30,31)13-10-21)35-27(37)24-8-7-23-17-32-15-16-36(23)24/h3-8,11,14,21,26,32H,9-10,12-13,15-17H2,1-2H3,(H,34,38)(H,35,37).

What are the key properties of N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 170425387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).