2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide

C25H27F5N6O — CID 156871963

About 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide

2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide (PubChem CID 156871963) has the molecular formula C25H27F5N6O and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
• PubChem CID: 156871963
• Molecular Formula: C25H27F5N6O
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@H](Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)C(F)(F)C1
• InChI: InChI=1S/C25H27F5N6O/c26-24(27)14-34(13-21(31)37)9-7-18(24)12-35-10-8-20-22(35)32-15-33-23(20)36(19-5-6-19)11-16-1-3-17(4-2-16)25(28,29)30/h1-4,8,10,15,18-19H,5-7,9,11-14H2,(H2,31,37)/t18-/m0/s1
• InChIKey: PIFFXRGYGNZJTM-SFHVURJKSA-N
• XLogP: 4.06
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide?

The IUPAC name of 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide (CID 156871963) is 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)C(F)(F)C1.

What is the InChIKey of 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide?

The InChIKey is PIFFXRGYGNZJTM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27F5N6O/c26-24(27)14-34(13-21(31)37)9-7-18(24)12-35-10-8-20-22(35)32-15-33-23(20)36(19-5-6-19)11-16-1-3-17(4-2-16)25(28,29)30/h1-4,8,10,15,18-19H,5-7,9,11-14H2,(H2,31,37)/t18-/m0/s1.

What are the key properties of 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide?

2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide has a molecular weight of 522.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide is sourced from PubChem (CID 156871963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).