3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone

C51H52N10O5 — CID 158772855

IUPAC3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.O=C(O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C26H27N5O2.C25H25N5O3/c1-19(32)20-6-4-7-21(18-20)24-8-5-9-25-28-26(29-31(24)25)27-22-10-12-23(13-11-22)33-17-16-30-14-2-3-15-30;31-24(32)19-6-3-5-18(17-19)22-7-4-8-23-27-25(28-30(22)23)26-20-9-11-21(12-10-20)33-16-15-29-13-1-2-14-29/h4-13,18H,2-3,14-17H2,1H3,(H,27,29);3-12,17H,1-2,13-16H2,(H,26,28)(H,31,32)
InChIKeyIQCBOFMUFVBJDO-UHFFFAOYSA-N
MW885.04 g/mol
LogP9.13
Rot. Bonds16

About 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone

3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone (PubChem CID 158772855) has the molecular formula C51H52N10O5 and a molecular weight of 885.04 g/mol. Its IUPAC name is 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
PubChem CID158772855
Molecular FormulaC51H52N10O5
Molecular Weight885.04 g/mol
Exact Mass884.41
IUPAC Name3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.O=C(O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C26H27N5O2.C25H25N5O3/c1-19(32)20-6-4-7-21(18-20)24-8-5-9-25-28-26(29-31(24)25)27-22-10-12-23(13-11-22)33-17-16-30-14-2-3-15-30;31-24(32)19-6-3-5-18(17-19)22-7-4-8-23-27-25(28-30(22)23)26-20-9-11-21(12-10-20)33-16-15-29-13-1-2-14-29/h4-13,18H,2-3,14-17H2,1H3,(H,27,29);3-12,17H,1-2,13-16H2,(H,26,28)(H,31,32)
InChIKeyIQCBOFMUFVBJDO-UHFFFAOYSA-N
XLogP9.13
TPSA163.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone with MolForge

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Related Compounds

N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
CID 59589556
[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid
CID 143787996
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844
N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
CID 59589807
5-[3-(cyclopropylmethylamino)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589822
5-[3-(oxolan-2-ylmethoxy)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589653
5-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70832632
2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
CID 59589906
5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589990
5-(1-propylpyrazol-4-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589769
5-[1-(3-chlorophenyl)sulfonylpyrazol-4-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70832239
[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
CID 143787994

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone?
The IUPAC name of 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone (CID 158772855) is 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone.
What is the SMILES notation for 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone?
The canonical SMILES for 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.O=C(O)c1cccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone?
The InChIKey is IQCBOFMUFVBJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C25H25N5O3/c1-19(32)20-6-4-7-21(18-20)24-8-5-9-25-28-26(29-31(24)25)27-22-10-12-23(13-11-22)33-17-16-30-14-2-3-15-30;31-24(32)19-6-3-5-18(17-19)22-7-4-8-23-27-25(28-30(22)23)26-20-9-11-21(12-10-20)33-16-15-29-13-1-2-14-29/h4-13,18H,2-3,14-17H2,1H3,(H,27,29);3-12,17H,1-2,13-16H2,(H,26,28)(H,31,32).
What are the key properties of 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone?
3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone has a molecular weight of 885.04 g/mol, XLogP of 9.13, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone is sourced from PubChem (CID 158772855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).