N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H25F2N5O3 — CID 67956239

About N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956239) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67956239
• Molecular Formula: C24H25F2N5O3
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)N1C[C@@H](F)[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C1
• InChI: InChI=1S/C24H25F2N5O3/c1-12-20(24(33)30-18-9-31(13(2)32)8-17(18)26)22-23(29-12)21(27-11-28-22)16-7-15(25)5-6-19(16)34-10-14-3-4-14/h5-7,11,14,17-18,29H,3-4,8-10H2,1-2H3,(H,30,33)/t17-,18+/m1/s1
• InChIKey: XGURUXCBZTYHFI-MSOLQXFVSA-N
• XLogP: 3.16
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956239) is N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1C[C@@H](F)[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C1.

What is the InChIKey of N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is XGURUXCBZTYHFI-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-12-20(24(33)30-18-9-31(13(2)32)8-17(18)26)22-23(29-12)21(27-11-28-22)16-7-15(25)5-6-19(16)34-10-14-3-4-14/h5-7,11,14,17-18,29H,3-4,8-10H2,1-2H3,(H,30,33)/t17-,18+/m1/s1.

What are the key properties of N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).