(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C33H32F4N8O2 — CID 137407123

IUPAC(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCCC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H32F4N8O2/c1-2-30(46)29-11-9-26(19-38-29)44-15-13-43(14-16-44)25-7-3-22(4-8-25)23-5-12-31(39-18-23)33(36,37)32(47,20-45-21-40-41-42-45)27-10-6-24(34)17-28(27)35/h3-12,17-19,21,30,46-47H,2,13-16,20H2,1H3/t30?,32-/m0/s1
InChIKeyARTBFVOYFUZVPB-AUPVMFHISA-N
MW648.67 g/mol
LogP4.86
Rot. Bonds10

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407123) has the molecular formula C33H32F4N8O2 and a molecular weight of 648.67 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407123
Molecular FormulaC33H32F4N8O2
Molecular Weight648.67 g/mol
Exact Mass648.26
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCCC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H32F4N8O2/c1-2-30(46)29-11-9-26(19-38-29)44-15-13-43(14-16-44)25-7-3-22(4-8-25)23-5-12-31(39-18-23)33(36,37)32(47,20-45-21-40-41-42-45)27-10-6-24(34)17-28(27)35/h3-12,17-19,21,30,46-47H,2,13-16,20H2,1H3/t30?,32-/m0/s1
InChIKeyARTBFVOYFUZVPB-AUPVMFHISA-N
XLogP4.86
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 137407123) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is CCC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is ARTBFVOYFUZVPB-AUPVMFHISA-N. The full InChI is InChI=1S/C33H32F4N8O2/c1-2-30(46)29-11-9-26(19-38-29)44-15-13-43(14-16-44)25-7-3-22(4-8-25)23-5-12-31(39-18-23)33(36,37)32(47,20-45-21-40-41-42-45)27-10-6-24(34)17-28(27)35/h3-12,17-19,21,30,46-47H,2,13-16,20H2,1H3/t30?,32-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 648.67 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[6-(1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).