[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C31H42F2N6O — CID 146403005

About [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 146403005) has the molecular formula C31H42F2N6O and a molecular weight of 552.71 g/mol. Its IUPAC name is [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• PubChem CID: 146403005
• Molecular Formula: C31H42F2N6O
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.34
• IUPAC Name: [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(C(F)F)CC3)c2n1
• InChI: InChI=1S/C31H42F2N6O/c1-5-6-19(2)36-31-34-17-26-27(18-39(29(26)37-31)25-9-7-23(8-10-25)28(32)33)22-11-13-38(14-12-22)30(40)24-15-20(3)35-21(4)16-24/h15-19,22-23,25,28H,5-14H2,1-4H3,(H,34,36,37)/t19-,23?,25?/m0/s1
• InChIKey: KRZDIGNGIVVOOA-ZUNDZUCBSA-N
• XLogP: 7.06
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The IUPAC name of [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 146403005) is [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

What is the SMILES notation for [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The canonical SMILES for [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(C(F)F)CC3)c2n1.

What is the InChIKey of [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The InChIKey is KRZDIGNGIVVOOA-ZUNDZUCBSA-N. The full InChI is InChI=1S/C31H42F2N6O/c1-5-6-19(2)36-31-34-17-26-27(18-39(29(26)37-31)25-9-7-23(8-10-25)28(32)33)22-11-13-38(14-12-22)30(40)24-15-20(3)35-21(4)16-24/h15-19,22-23,25,28H,5-14H2,1-4H3,(H,34,36,37)/t19-,23?,25?/m0/s1.

What are the key properties of [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 552.71 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 146403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).