4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H30F3N5O4 — CID 67955210

About 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955210) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955210
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)[C@H](C)O)C[C@@H]1F
• InChI: InChI=1S/C27H30F3N5O4/c1-13-21(26(37)34-19-7-8-35(10-18(19)28)27(38)14(2)36)23-24(33-13)22(31-12-32-23)17-9-16(25(29)30)5-6-20(17)39-11-15-3-4-15/h5-6,9,12,14-15,18-19,25,33,36H,3-4,7-8,10-11H2,1-2H3,(H,34,37)/t14-,18-,19+/m0/s1
• InChIKey: STSBDMANWRTAKO-ZOCIIQOWSA-N
• XLogP: 3.71
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955210) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)[C@H](C)O)C[C@@H]1F.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is STSBDMANWRTAKO-ZOCIIQOWSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-13-21(26(37)34-19-7-8-35(10-18(19)28)27(38)14(2)36)23-24(33-13)22(31-12-32-23)17-9-16(25(29)30)5-6-20(17)39-11-15-3-4-15/h5-6,9,12,14-15,18-19,25,33,36H,3-4,7-8,10-11H2,1-2H3,(H,34,37)/t14-,18-,19+/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).