2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

C28H29F2N5O4 — CID 70855891

About 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 70855891) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• PubChem CID: 70855891
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
• SMILES: C[C@@H](COC1CCCCO1)N1CC(C(=O)c2cncc(NC(=O)Cc3ccc(F)cc3F)c2)c2cncnc21
• InChI: InChI=1S/C28H29F2N5O4/c1-17(15-39-26-4-2-3-7-38-26)35-14-23(22-13-32-16-33-28(22)35)27(37)19-8-21(12-31-11-19)34-25(36)9-18-5-6-20(29)10-24(18)30/h5-6,8,10-13,16-17,23,26H,2-4,7,9,14-15H2,1H3,(H,34,36)/t17-,23?,26?/m0/s1
• InChIKey: QEGORKQBYJAKTE-LCMVAZINSA-N
• XLogP: 4.05
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 70855891) is 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is C[C@@H](COC1CCCCO1)N1CC(C(=O)c2cncc(NC(=O)Cc3ccc(F)cc3F)c2)c2cncnc21.

What is the InChIKey of 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

The InChIKey is QEGORKQBYJAKTE-LCMVAZINSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-17(15-39-26-4-2-3-7-38-26)35-14-23(22-13-32-16-33-28(22)35)27(37)19-8-21(12-31-11-19)34-25(36)9-18-5-6-20(29)10-24(18)30/h5-6,8,10-13,16-17,23,26H,2-4,7,9,14-15H2,1H3,(H,34,36)/t17-,23?,26?/m0/s1.

What are the key properties of 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?

2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 537.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 70855891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).