(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea

C52H49BrF8N14O4 — CID 157472488

IUPAC(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)[C@H](C)O.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C37H39F4N9O3.C15H10BrF4N5O/c1-3-33(24(2)51)45-35(52)44-28-8-12-30(13-9-28)49-18-16-48(17-19-49)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(53,22-50-23-43-46-47-50)31-14-7-27(38)20-32(31)39;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18/h4-15,20-21,23-24,33,51,53H,3,16-19,22H2,1-2H3,(H2,44,45,52);1-6,8,26H,7H2/t24-,33-,36-;14-/m00/s1
InChIKeyBVEZPNCBLBJFNH-KAJAEPRSSA-N
MW1165.95 g/mol
LogP8.09
Rot. Bonds17

About (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea (PubChem CID 157472488) has the molecular formula C52H49BrF8N14O4 and a molecular weight of 1165.95 g/mol. Its IUPAC name is (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea.

Molecular Properties

Compound Name(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea
PubChem CID157472488
Molecular FormulaC52H49BrF8N14O4
Molecular Weight1165.95 g/mol
Exact Mass1164.31
IUPAC Name(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)[C@H](C)O.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C37H39F4N9O3.C15H10BrF4N5O/c1-3-33(24(2)51)45-35(52)44-28-8-12-30(13-9-28)49-18-16-48(17-19-49)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(53,22-50-23-43-46-47-50)31-14-7-27(38)20-32(31)39;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18/h4-15,20-21,23-24,33,51,53H,3,16-19,22H2,1-2H3,(H2,44,45,52);1-6,8,26H,7H2/t24-,33-,36-;14-/m00/s1
InChIKeyBVEZPNCBLBJFNH-KAJAEPRSSA-N
XLogP8.09
TPSA221.28 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.95
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
CID 130176746
N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
CID 130176747
4-[5-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]pyridin-2-yl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176748
4-[5-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]pyridin-2-yl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176749
4-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176750
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176751
N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide
CID 130176753
N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide
CID 130176754
4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]pyridin-2-yl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176760
4-[5-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176761
4-[5-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 130176765
[(2S,3S)-3-[4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] dihydrogen phosphate
CID 130176773

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea?
The IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea (CID 157472488) is (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea.
What is the SMILES notation for (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea?
The canonical SMILES for (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea is CC[C@H](NC(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)[C@H](C)O.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea?
The InChIKey is BVEZPNCBLBJFNH-KAJAEPRSSA-N. The full InChI is InChI=1S/C37H39F4N9O3.C15H10BrF4N5O/c1-3-33(24(2)51)45-35(52)44-28-8-12-30(13-9-28)49-18-16-48(17-19-49)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(53,22-50-23-43-46-47-50)31-14-7-27(38)20-32(31)39;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18/h4-15,20-21,23-24,33,51,53H,3,16-19,22H2,1-2H3,(H2,44,45,52);1-6,8,26H,7H2/t24-,33-,36-;14-/m00/s1.
What are the key properties of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea?
(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea has a molecular weight of 1165.95 g/mol, XLogP of 8.09, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;1-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-2-hydroxypentan-3-yl]urea is sourced from PubChem (CID 157472488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).