4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H28F3N5O5 — CID 66866026

About 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66866026) has the molecular formula C26H28F3N5O5 and a molecular weight of 547.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 66866026
• Molecular Formula: C26H28F3N5O5
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.20
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: C[C@H](O)C(=O)N1CCC(NC(=O)c2c[nH]c3c(-c4cc(F)c(OC(F)F)cc4OCC4CC4)ncnc23)CC1
• InChI: InChI=1S/C26H28F3N5O5/c1-13(35)25(37)34-6-4-15(5-7-34)33-24(36)17-10-30-23-21(31-12-32-22(17)23)16-8-18(27)20(39-26(28)29)9-19(16)38-11-14-2-3-14/h8-10,12-15,26,30,35H,2-7,11H2,1H3,(H,33,36)/t13-/m0/s1
• InChIKey: WQTWGURIPTWCQD-ZDUSSCGKSA-N
• XLogP: 3.26
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66866026) is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is C[C@H](O)C(=O)N1CCC(NC(=O)c2c[nH]c3c(-c4cc(F)c(OC(F)F)cc4OCC4CC4)ncnc23)CC1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is WQTWGURIPTWCQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H28F3N5O5/c1-13(35)25(37)34-6-4-15(5-7-34)33-24(36)17-10-30-23-21(31-12-32-22(17)23)16-8-18(27)20(39-26(28)29)9-19(16)38-11-14-2-3-14/h8-10,12-15,26,30,35H,2-7,11H2,1H3,(H,33,36)/t13-/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 547.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66866026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).