(2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C35H33F4N7O2 — CID 137407145

About (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

(2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407145) has the molecular formula C35H33F4N7O2 and a molecular weight of 659.69 g/mol. Its IUPAC name is (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 137407145
• Molecular Formula: C35H33F4N7O2
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.26
• IUPAC Name: (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C1CC1
• InChI: InChI=1S/C35H33F4N7O2/c36-27-8-13-30(31(37)19-27)34(48,21-46-22-41-42-43-46)35(38,39)32-14-7-26(20-40-32)23-3-9-28(10-4-23)44-15-17-45(18-16-44)29-11-5-25(6-12-29)33(47)24-1-2-24/h3-14,19-20,22,24,33,47-48H,1-2,15-18,21H2/t33?,34-/m0/s1
• InChIKey: GDPJPMRNHGANPM-DNKZHYAASA-N
• XLogP: 5.46
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 137407145) is (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C1CC1.

What is the InChIKey of (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is GDPJPMRNHGANPM-DNKZHYAASA-N. The full InChI is InChI=1S/C35H33F4N7O2/c36-27-8-13-30(31(37)19-27)34(48,21-46-22-41-42-43-46)35(38,39)32-14-7-26(20-40-32)23-3-9-28(10-4-23)44-15-17-45(18-16-44)29-11-5-25(6-12-29)33(47)24-1-2-24/h3-14,19-20,22,24,33,47-48H,1-2,15-18,21H2/t33?,34-/m0/s1.

What are the key properties of (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

(2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 659.69 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[4-[4-[4-[cyclopropyl(hydroxy)methyl]phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).