3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine

C47H51F3N16OS — CID 123151380

IUPAC3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCCOCc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1C
InChIInChI=1S/C24H26FN7S.C23H25F2N9O/c1-13-4-5-20(22(25)14(13)2)32-24(29-30-31-32)19-10-17(12-28-23(19)26)21-11-18(15(3)33-21)16-6-8-27-9-7-16;1-2-35-13-14-3-4-19(21(25)20(14)24)34-23(30-31-32-34)18-9-15(10-28-22(18)26)16-11-29-33(12-16)17-5-7-27-8-6-17/h4-5,10-12,16,27H,6-9H2,1-3H3,(H2,26,28);3-4,9-12,17,27H,2,5-8,13H2,1H3,(H2,26,28)
InChIKeyDTBWREYBDWZISN-UHFFFAOYSA-N
MW945.10 g/mol
LogP7.48
Rot. Bonds11

About 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine

3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine (PubChem CID 123151380) has the molecular formula C47H51F3N16OS and a molecular weight of 945.10 g/mol. Its IUPAC name is 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
PubChem CID123151380
Molecular FormulaC47H51F3N16OS
Molecular Weight945.10 g/mol
Exact Mass944.41
IUPAC Name3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCCOCc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1C
InChIInChI=1S/C24H26FN7S.C23H25F2N9O/c1-13-4-5-20(22(25)14(13)2)32-24(29-30-31-32)19-10-17(12-28-23(19)26)21-11-18(15(3)33-21)16-6-8-27-9-7-16;1-2-35-13-14-3-4-19(21(25)20(14)24)34-23(30-31-32-34)18-9-15(10-28-22(18)26)16-11-29-33(12-16)17-5-7-27-8-6-17/h4-5,10-12,16,27H,6-9H2,1-3H3,(H2,26,28);3-4,9-12,17,27H,2,5-8,13H2,1H3,(H2,26,28)
InChIKeyDTBWREYBDWZISN-UHFFFAOYSA-N
XLogP7.48
TPSA216.13 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine (CID 123151380) is 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine is CCOCc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1C.
What is the InChIKey of 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The InChIKey is DTBWREYBDWZISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7S.C23H25F2N9O/c1-13-4-5-20(22(25)14(13)2)32-24(29-30-31-32)19-10-17(12-28-23(19)26)21-11-18(15(3)33-21)16-6-8-27-9-7-16;1-2-35-13-14-3-4-19(21(25)20(14)24)34-23(30-31-32-34)18-9-15(10-28-22(18)26)16-11-29-33(12-16)17-5-7-27-8-6-17/h4-5,10-12,16,27H,6-9H2,1-3H3,(H2,26,28);3-4,9-12,17,27H,2,5-8,13H2,1H3,(H2,26,28).
What are the key properties of 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine has a molecular weight of 945.10 g/mol, XLogP of 7.48, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(ethoxymethyl)-2,3-difluorophenyl]tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine is sourced from PubChem (CID 123151380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).