tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid

C30H32F2N6O6 — CID 142616064

About tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid

tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid (PubChem CID 142616064) has the molecular formula C30H32F2N6O6 and a molecular weight of 610.62 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid
• PubChem CID: 142616064
• Molecular Formula: C30H32F2N6O6
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.24
• IUPAC Name: tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C=O)co2)ccn1.CNc1cn(-c2ccc(C(=O)O)cc2)nc1C(F)F
• InChI: InChI=1S/C18H21N3O4.C12H11F2N3O2/c1-18(2,3)25-17(23)21(9-12-4-5-12)15-8-13(6-7-19-15)16-20-14(10-22)11-24-16;1-15-9-6-17(16-10(9)11(13)14)8-4-2-7(3-5-8)12(18)19/h6-8,10-12H,4-5,9H2,1-3H3;2-6,11,15H,1H3,(H,18,19)
• InChIKey: IWNSRBPYTUBYSY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 152.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid?

The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid (CID 142616064) is tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid.

What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid?

The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C=O)co2)ccn1.CNc1cn(-c2ccc(C(=O)O)cc2)nc1C(F)F.

What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid?

The InChIKey is IWNSRBPYTUBYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.C12H11F2N3O2/c1-18(2,3)25-17(23)21(9-12-4-5-12)15-8-13(6-7-19-15)16-20-14(10-22)11-24-16;1-15-9-6-17(16-10(9)11(13)14)8-4-2-7(3-5-8)12(18)19/h6-8,10-12H,4-5,9H2,1-3H3;2-6,11,15H,1H3,(H,18,19).

What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid?

tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid has a molecular weight of 610.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(cyclopropylmethyl)-N-[4-(4-formyl-1,3-oxazol-2-yl)-2-pyridinyl]carbamate;4-[3-(difluoromethyl)-4-(methylamino)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 142616064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).