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

C29H37F2N7O4 — CID 146598464

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

tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 146598464) has the molecular formula C29H37F2N7O4 and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 146598464
• Molecular Formula: C29H37F2N7O4
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.29
• IUPAC Name: tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(C4CCC(CN)CC4)nc3C(F)F)co2)ccn1
• InChI: InChI=1S/C29H37F2N7O4/c1-29(2,3)42-28(40)37(14-18-4-5-18)23-12-19(10-11-33-23)27-35-22(16-41-27)26(39)34-21-15-38(36-24(21)25(30)31)20-8-6-17(13-32)7-9-20/h10-12,15-18,20,25H,4-9,13-14,32H2,1-3H3,(H,34,39)
• InChIKey: AOSBOSGRFWHMFU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (CID 146598464) is tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

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

The canonical SMILES for tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(C4CCC(CN)CC4)nc3C(F)F)co2)ccn1.

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

The InChIKey is AOSBOSGRFWHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O4/c1-29(2,3)42-28(40)37(14-18-4-5-18)23-12-19(10-11-33-23)27-35-22(16-41-27)26(39)34-21-15-38(36-24(21)25(30)31)20-8-6-17(13-32)7-9-20/h10-12,15-18,20,25H,4-9,13-14,32H2,1-3H3,(H,34,39).

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

tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 585.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 146598464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).