N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

C26H23F3N6O2S — CID 174176061

About N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide

N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 174176061) has the molecular formula C26H23F3N6O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 174176061
• Molecular Formula: C26H23F3N6O2S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: CNC(=O)c1cc2ncnc(N3CC[C@@H](c4cc(C(=O)Nc5cncc(C(F)(F)F)c5)ccc4C)C3)c2s1
• InChI: InChI=1S/C26H23F3N6O2S/c1-14-3-4-15(24(36)34-18-8-17(10-31-11-18)26(27,28)29)7-19(14)16-5-6-35(12-16)23-22-20(32-13-33-23)9-21(38-22)25(37)30-2/h3-4,7-11,13,16H,5-6,12H2,1-2H3,(H,30,37)(H,34,36)/t16-/m1/s1
• InChIKey: MSCDHUDQDIDSAX-MRXNPFEDSA-N
• XLogP: 5.02
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 174176061) is N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is CNC(=O)c1cc2ncnc(N3CC[C@@H](c4cc(C(=O)Nc5cncc(C(F)(F)F)c5)ccc4C)C3)c2s1.

What is the InChIKey of N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The InChIKey is MSCDHUDQDIDSAX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c1-14-3-4-15(24(36)34-18-8-17(10-31-11-18)26(27,28)29)7-19(14)16-5-6-35(12-16)23-22-20(32-13-33-23)9-21(38-22)25(37)30-2/h3-4,7-11,13,16H,5-6,12H2,1-2H3,(H,30,37)(H,34,36)/t16-/m1/s1.

What are the key properties of N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 174176061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).