(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H28F2N10O — CID 3007886

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnc(CCN2CCN(c3ccccn3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F2N10O/c1-18(24(37,15-35-17-27-16-29-35)20-6-5-19(25)14-21(20)26)36-31-22(30-32-36)7-9-33-10-12-34(13-11-33)23-4-2-3-8-28-23/h2-6,8,14,16-18,37H,7,9-13,15H2,1H3/t18-,24+/m0/s1
InChIKeyITDHUAYIBHJBOJ-MHECFPHRSA-N
MW510.55 g/mol
LogP1.45
Rot. Bonds9

About (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007886) has the molecular formula C24H28F2N10O and a molecular weight of 510.55 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID3007886
Molecular FormulaC24H28F2N10O
Molecular Weight510.55 g/mol
Exact Mass510.24
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnc(CCN2CCN(c3ccccn3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28F2N10O/c1-18(24(37,15-35-17-27-16-29-35)20-6-5-19(25)14-21(20)26)36-31-22(30-32-36)7-9-33-10-12-34(13-11-33)23-4-2-3-8-28-23/h2-6,8,14,16-18,37H,7,9-13,15H2,1H3/t18-,24+/m0/s1
InChIKeyITDHUAYIBHJBOJ-MHECFPHRSA-N
XLogP1.45
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007886) is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@H](n1nnc(CCN2CCN(c3ccccn3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is ITDHUAYIBHJBOJ-MHECFPHRSA-N. The full InChI is InChI=1S/C24H28F2N10O/c1-18(24(37,15-35-17-27-16-29-35)20-6-5-19(25)14-21(20)26)36-31-22(30-32-36)7-9-33-10-12-34(13-11-33)23-4-2-3-8-28-23/h2-6,8,14,16-18,37H,7,9-13,15H2,1H3/t18-,24+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 510.55 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).