3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

C24H26F2N8O — CID 58179734

IUPAC3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4nncn4-c4cccc(F)c4F)c3)cn2)CC1
InChIInChI=1S/C24H26F2N8O/c1-35-10-9-32-7-5-18(6-8-32)34-14-17(13-30-34)16-11-19(23(27)28-12-16)24-31-29-15-33(24)21-4-2-3-20(25)22(21)26/h2-4,11-15,18H,5-10H2,1H3,(H2,27,28)
InChIKeyYRTNYUZWZMRNHN-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.34
Rot. Bonds7

About 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine

3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (PubChem CID 58179734) has the molecular formula C24H26F2N8O and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
PubChem CID58179734
Molecular FormulaC24H26F2N8O
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
SMILESCOCCN1CCC(n2cc(-c3cnc(N)c(-c4nncn4-c4cccc(F)c4F)c3)cn2)CC1
InChIInChI=1S/C24H26F2N8O/c1-35-10-9-32-7-5-18(6-8-32)34-14-17(13-30-34)16-11-19(23(27)28-12-16)24-31-29-15-33(24)21-4-2-3-20(25)22(21)26/h2-4,11-15,18H,5-10H2,1H3,(H2,27,28)
InChIKeyYRTNYUZWZMRNHN-UHFFFAOYSA-N
XLogP3.34
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine (CID 58179734) is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is COCCN1CCC(n2cc(-c3cnc(N)c(-c4nncn4-c4cccc(F)c4F)c3)cn2)CC1.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
The InChIKey is YRTNYUZWZMRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O/c1-35-10-9-32-7-5-18(6-8-32)34-14-17(13-30-34)16-11-19(23(27)28-12-16)24-31-29-15-33(24)21-4-2-3-20(25)22(21)26/h2-4,11-15,18H,5-10H2,1H3,(H2,27,28).
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine?
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine has a molecular weight of 480.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 58179734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).