[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate

C24H24ClF3N10O4 — CID 135347604

About [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate

[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate (PubChem CID 135347604) has the molecular formula C24H24ClF3N10O4 and a molecular weight of 608.97 g/mol. Its IUPAC name is [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate.

Molecular Properties

• Compound Name: [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate
• PubChem CID: 135347604
• Molecular Formula: C24H24ClF3N10O4
• Molecular Weight: 608.97 g/mol
• Exact Mass: 608.16
• IUPAC Name: [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(OC(N)=O)C4)nc3OCC(F)(F)F)nc2)ccc1Cl
• InChI: InChI=1S/C24H24ClF3N10O4/c1-13(9-37-12-32-35-36-37)41-20-4-14(2-3-18(20)25)15-7-30-23(31-8-15)33-19-10-38(16-5-17(6-16)42-22(29)39)34-21(19)40-11-24(26,27)28/h2-4,7-8,10,12-13,16-17H,5-6,9,11H2,1H3,(H2,29,39)(H,30,31,33)
• InChIKey: QQJZJVMAXHRHSH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 170.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.97
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate?

The IUPAC name of [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate (CID 135347604) is [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate.

What is the SMILES notation for [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate?

The canonical SMILES for [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC(OC(N)=O)C4)nc3OCC(F)(F)F)nc2)ccc1Cl.

What is the InChIKey of [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate?

The InChIKey is QQJZJVMAXHRHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N10O4/c1-13(9-37-12-32-35-36-37)41-20-4-14(2-3-18(20)25)15-7-30-23(31-8-15)33-19-10-38(16-5-17(6-16)42-22(29)39)34-21(19)40-11-24(26,27)28/h2-4,7-8,10,12-13,16-17H,5-6,9,11H2,1H3,(H2,29,39)(H,30,31,33).

What are the key properties of [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate?

[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate has a molecular weight of 608.97 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]cyclobutyl] carbamate is sourced from PubChem (CID 135347604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).