2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

C24H27F4N7O2 — CID 166026932

About 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 166026932) has the molecular formula C24H27F4N7O2 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 166026932
• Molecular Formula: C24H27F4N7O2
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@H](Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@H](O)C1
• InChI: InChI=1S/C24H27F4N7O2/c25-17-10-34(9-15-5-6-33(11-18(15)36)12-20(29)37)22-21(17)23(32-13-31-22)35(16-2-3-16)8-14-1-4-19(30-7-14)24(26,27)28/h1,4,7,10,13,15-16,18,36H,2-3,5-6,8-9,11-12H2,(H2,29,37)/t15-,18+/m0/s1
• InChIKey: YRJDNKCZUZZCNG-MAUKXSAKSA-N
• XLogP: 2.32
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 166026932) is 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](Cn2cc(F)c3c(N(Cc4ccc(C(F)(F)F)nc4)C4CC4)ncnc32)[C@H](O)C1.

What is the InChIKey of 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is YRJDNKCZUZZCNG-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H27F4N7O2/c25-17-10-34(9-15-5-6-33(11-18(15)36)12-20(29)37)22-21(17)23(32-13-31-22)35(16-2-3-16)8-14-1-4-19(30-7-14)24(26,27)28/h1,4,7,10,13,15-16,18,36H,2-3,5-6,8-9,11-12H2,(H2,29,37)/t15-,18+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 521.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[4-[cyclopropyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 166026932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).