4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H29F4N5O4 — CID 67956234

About 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956234) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956234
• Molecular Formula: C27H29F4N5O4
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COCC(=O)N[C@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C27H29F4N5O4/c1-13-22(26(38)36-19-9-16(8-18(19)28)35-21(37)11-39-2)24-25(34-13)23(32-12-33-24)17-7-15(27(29,30)31)5-6-20(17)40-10-14-3-4-14/h5-7,12,14,16,18-19,34H,3-4,8-11H2,1-2H3,(H,35,37)(H,36,38)/t16-,18+,19+/m0/s1
• InChIKey: GKGOSIILUSIMHJ-QXAKKESOSA-N
• XLogP: 4.10
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956234) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N[C@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C1.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is GKGOSIILUSIMHJ-QXAKKESOSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c1-13-22(26(38)36-19-9-16(8-18(19)28)35-21(37)11-39-2)24-25(34-13)23(32-12-33-24)17-7-15(27(29,30)31)5-6-20(17)40-10-14-3-4-14/h5-7,12,14,16,18-19,34H,3-4,8-11H2,1-2H3,(H,35,37)(H,36,38)/t16-,18+,19+/m0/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).