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

C33H33F4N9O — CID 137407210

IUPAC(2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCN(C)Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H33F4N9O/c1-43(2)20-26-7-10-28(19-38-26)45-15-13-44(14-16-45)27-8-3-23(4-9-27)24-5-12-31(39-18-24)33(36,37)32(47,21-46-22-40-41-42-46)29-11-6-25(34)17-30(29)35/h3-12,17-19,22,47H,13-16,20-21H2,1-2H3/t32-/m0/s1
InChIKeyLIWVSHOGIZAZCR-YTTGMZPUSA-N
MW647.68 g/mol
LogP4.48
Rot. Bonds10

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

(2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407210) has the molecular formula C33H33F4N9O and a molecular weight of 647.68 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407210
Molecular FormulaC33H33F4N9O
Molecular Weight647.68 g/mol
Exact Mass647.27
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCN(C)Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
InChIInChI=1S/C33H33F4N9O/c1-43(2)20-26-7-10-28(19-38-26)45-15-13-44(14-16-45)27-8-3-23(4-9-27)24-5-12-31(39-18-24)33(36,37)32(47,21-46-22-40-41-42-46)29-11-6-25(34)17-30(29)35/h3-12,17-19,22,47H,13-16,20-21H2,1-2H3/t32-/m0/s1
InChIKeyLIWVSHOGIZAZCR-YTTGMZPUSA-N
XLogP4.48
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-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-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 137407210) is (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CN(C)Cc1ccc(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-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is LIWVSHOGIZAZCR-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H33F4N9O/c1-43(2)20-26-7-10-28(19-38-26)45-15-13-44(14-16-45)27-8-3-23(4-9-27)24-5-12-31(39-18-24)33(36,37)32(47,21-46-22-40-41-42-46)29-11-6-25(34)17-30(29)35/h3-12,17-19,22,47H,13-16,20-21H2,1-2H3/t32-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 647.68 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1-[5-[4-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).