5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

C23H25ClF3N9O3 — CID 161132105

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 161132105) has the molecular formula C23H25ClF3N9O3 and a molecular weight of 567.96 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 161132105
• Molecular Formula: C23H25ClF3N9O3
• Molecular Weight: 567.96 g/mol
• Exact Mass: 567.17
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COC[C@@H](C)n1cc(Nc2ncc(-c3ccc(Cl)c(O[C@@H](C)Cn4cnnn4)c3)cn2)c(OCC(F)(F)F)n1
• InChI: InChI=1S/C23H25ClF3N9O3/c1-14(11-37-3)36-10-19(21(32-36)38-12-23(25,26)27)31-22-28-7-17(8-29-22)16-4-5-18(24)20(6-16)39-15(2)9-35-13-30-33-34-35/h4-8,10,13-15H,9,11-12H2,1-3H3,(H,28,29,31)/t14-,15+/m1/s1
• InChIKey: UMICSMBITCMJCA-CABCVRRESA-N
• XLogP: 4.34
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.96
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 161132105) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is COC[C@@H](C)n1cc(Nc2ncc(-c3ccc(Cl)c(O[C@@H](C)Cn4cnnn4)c3)cn2)c(OCC(F)(F)F)n1.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is UMICSMBITCMJCA-CABCVRRESA-N. The full InChI is InChI=1S/C23H25ClF3N9O3/c1-14(11-37-3)36-10-19(21(32-36)38-12-23(25,26)27)31-22-28-7-17(8-29-22)16-4-5-18(24)20(6-16)39-15(2)9-35-13-30-33-34-35/h4-8,10,13-15H,9,11-12H2,1-3H3,(H,28,29,31)/t14-,15+/m1/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 567.96 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[(2R)-1-methoxypropan-2-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 161132105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).