4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide

C30H36F2N6O2 — CID 158736228

About 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide

4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide (PubChem CID 158736228) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide
• PubChem CID: 158736228
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide
• SMILES: CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CC5CCN(C(N)=O)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C30H36F2N6O2/c1-18(2)38-17-30(3,4)40-28-23(31)12-21(13-25(28)38)27-24(32)16-35-26(36-27)14-22-6-5-20(15-34-22)11-19-7-9-37(10-8-19)29(33)39/h5-6,12-13,15-16,18-19H,7-11,14,17H2,1-4H3,(H2,33,39)
• InChIKey: ILSDHXJDQHBCMN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide?

The IUPAC name of 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide (CID 158736228) is 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide is CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CC5CCN(C(N)=O)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide?

The InChIKey is ILSDHXJDQHBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-18(2)38-17-30(3,4)40-28-23(31)12-21(13-25(28)38)27-24(32)16-35-26(36-27)14-22-6-5-20(15-34-22)11-19-7-9-37(10-8-19)29(33)39/h5-6,12-13,15-16,18-19H,7-11,14,17H2,1-4H3,(H2,33,39).

What are the key properties of 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide?

4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 158736228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).