6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C24H22F3N5O4 — CID 138752868

About 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 138752868) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 138752868
• Molecular Formula: C24H22F3N5O4
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.16
• IUPAC Name: 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1cc(CN2C[C@H](O)C[C@H]2NC=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
• InChI: InChI=1S/C24H22F3N5O4/c25-24(26,27)15-3-7-19(8-4-15)36-18-5-1-14(2-6-18)23-30-16(9-20(31-23)22(28)35)11-32-12-17(34)10-21(32)29-13-33/h1-9,13,17,21,34H,10-12H2,(H2,28,35)(H,29,33)/t17-,21+/m1/s1
• InChIKey: QUUVMRQWNZSXJT-UTKZUKDTSA-N
• XLogP: 2.69
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 138752868) is 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN2C[C@H](O)C[C@H]2NC=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.

What is the InChIKey of 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is QUUVMRQWNZSXJT-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-24(26,27)15-3-7-19(8-4-15)36-18-5-1-14(2-6-18)23-30-16(9-20(31-23)22(28)35)11-32-12-17(34)10-21(32)29-13-33/h1-9,13,17,21,34H,10-12H2,(H2,28,35)(H,29,33)/t17-,21+/m1/s1.

What are the key properties of 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,4R)-2-formamido-4-hydroxypyrrolidin-1-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138752868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).