N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C26H29F2N5O2 — CID 162362053

About N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362053) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 162362053
• Molecular Formula: C26H29F2N5O2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OCC5CCC(F)(F)CC5)c4)CC3)c12
• InChI: InChI=1S/C26H29F2N5O2/c1-17-14-29-24-22(17)23(30-16-31-24)19-7-11-33(12-8-19)25(34)32-20-3-2-4-21(13-20)35-15-18-5-9-26(27,28)10-6-18/h2-4,7,13-14,16,18H,5-6,8-12,15H2,1H3,(H,32,34)(H,29,30,31)
• InChIKey: CBNCDUSBRPUANI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362053) is N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OCC5CCC(F)(F)CC5)c4)CC3)c12.

What is the InChIKey of N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is CBNCDUSBRPUANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-17-14-29-24-22(17)23(30-16-31-24)19-7-11-33(12-8-19)25(34)32-20-3-2-4-21(13-20)35-15-18-5-9-26(27,28)10-6-18/h2-4,7,13-14,16,18H,5-6,8-12,15H2,1H3,(H,32,34)(H,29,30,31).

What are the key properties of N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).