methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

C28H25F2N5O4 — CID 58916647

About methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 58916647) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 58916647
• Molecular Formula: C28H25F2N5O4
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)N[C@H]3CCc4c3ccc(C)c4C)n2n1
• InChI: InChI=1S/C28H25F2N5O4/c1-14-4-6-18-17(15(14)2)7-9-21(18)33-27(37)24-11-22(32-25-12-23(28(38)39-3)34-35(24)25)26(36)31-13-16-5-8-19(29)20(30)10-16/h4-6,8,10-12,21H,7,9,13H2,1-3H3,(H,31,36)(H,33,37)/t21-/m0/s1
• InChIKey: YHFPDQZZRFADGY-NRFANRHFSA-N
• XLogP: 3.76
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 58916647) is methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)N[C@H]3CCc4c3ccc(C)c4C)n2n1.

What is the InChIKey of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is YHFPDQZZRFADGY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-14-4-6-18-17(15(14)2)7-9-21(18)33-27(37)24-11-22(32-25-12-23(28(38)39-3)34-35(24)25)26(36)31-13-16-5-8-19(29)20(30)10-16/h4-6,8,10-12,21H,7,9,13H2,1-3H3,(H,31,36)(H,33,37)/t21-/m0/s1.

What are the key properties of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 533.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 58916647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).