tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate

C30H32F2N6O4 — CID 158185669

About tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate

tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 158185669) has the molecular formula C30H32F2N6O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 158185669
• Molecular Formula: C30H32F2N6O4
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.25
• IUPAC Name: tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Cc3cn(-c4ccc(CN)cc4)nc3C(F)F)co2)ccn1
• InChI: InChI=1S/C30H32F2N6O4/c1-30(2,3)42-29(40)37(15-19-4-5-19)25-13-20(10-11-34-25)28-35-23(17-41-28)24(39)12-21-16-38(36-26(21)27(31)32)22-8-6-18(14-33)7-9-22/h6-11,13,16-17,19,27H,4-5,12,14-15,33H2,1-3H3
• InChIKey: AKGMYYUKAJYJGZ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 129.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (CID 158185669) is tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Cc3cn(-c4ccc(CN)cc4)nc3C(F)F)co2)ccn1.

What is the InChIKey of tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The InChIKey is AKGMYYUKAJYJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O4/c1-30(2,3)42-29(40)37(15-19-4-5-19)25-13-20(10-11-34-25)28-35-23(17-41-28)24(39)12-21-16-38(36-26(21)27(31)32)22-8-6-18(14-33)7-9-22/h6-11,13,16-17,19,27H,4-5,12,14-15,33H2,1-3H3.

What are the key properties of tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 578.62 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-[1-[4-(aminomethyl)phenyl]-3-(difluoromethyl)pyrazol-4-yl]acetyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 158185669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).