1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

C44H42F6N14 — CID 87577660

IUPAC1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESFC(F)(F)c1ccc(-c2cccn3nc(N(c4cnn(CCN5CCCC5)c4)N(c4cnn(CCN5CCCC5)c4)c4nc5c(-c6ccc(C(F)(F)F)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C44H42F6N14/c45-43(46,47)33-13-9-31(10-14-33)37-7-5-21-61-39(37)53-41(55-61)63(35-27-51-59(29-35)25-23-57-17-1-2-18-57)64(36-28-52-60(30-36)26-24-58-19-3-4-20-58)42-54-40-38(8-6-22-62(40)56-42)32-11-15-34(16-12-32)44(48,49)50/h5-16,21-22,27-30H,1-4,17-20,23-26H2
InChIKeyBLZUPSGMUXRQDR-UHFFFAOYSA-N
MW880.91 g/mol
LogP8.62
Rot. Bonds13

About 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (PubChem CID 87577660) has the molecular formula C44H42F6N14 and a molecular weight of 880.91 g/mol. Its IUPAC name is 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.

Molecular Properties

Compound Name1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
PubChem CID87577660
Molecular FormulaC44H42F6N14
Molecular Weight880.91 g/mol
Exact Mass880.36
IUPAC Name1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESFC(F)(F)c1ccc(-c2cccn3nc(N(c4cnn(CCN5CCCC5)c4)N(c4cnn(CCN5CCCC5)c4)c4nc5c(-c6ccc(C(F)(F)F)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C44H42F6N14/c45-43(46,47)33-13-9-31(10-14-33)37-7-5-21-61-39(37)53-41(55-61)63(35-27-51-59(29-35)25-23-57-17-1-2-18-57)64(36-28-52-60(30-36)26-24-58-19-3-4-20-58)42-54-40-38(8-6-22-62(40)56-42)32-11-15-34(16-12-32)44(48,49)50/h5-16,21-22,27-30H,1-4,17-20,23-26H2
InChIKeyBLZUPSGMUXRQDR-UHFFFAOYSA-N
XLogP8.62
TPSA108.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The IUPAC name of 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (CID 87577660) is 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.
What is the SMILES notation for 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The canonical SMILES for 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is FC(F)(F)c1ccc(-c2cccn3nc(N(c4cnn(CCN5CCCC5)c4)N(c4cnn(CCN5CCCC5)c4)c4nc5c(-c6ccc(C(F)(F)F)cc6)cccn5n4)nc23)cc1.
What is the InChIKey of 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The InChIKey is BLZUPSGMUXRQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F6N14/c45-43(46,47)33-13-9-31(10-14-33)37-7-5-21-61-39(37)53-41(55-61)63(35-27-51-59(29-35)25-23-57-17-1-2-18-57)64(36-28-52-60(30-36)26-24-58-19-3-4-20-58)42-54-40-38(8-6-22-62(40)56-42)32-11-15-34(16-12-32)44(48,49)50/h5-16,21-22,27-30H,1-4,17-20,23-26H2.
What are the key properties of 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine has a molecular weight of 880.91 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is sourced from PubChem (CID 87577660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).