4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline

C23H22ClN5O — CID 66785393

IUPAC4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2)cn1
InChIInChI=1S/C23H22ClN5O/c1-30-21-9-4-16(14-26-21)13-25-18-7-5-17(6-8-18)19-10-11-29-20(12-15-2-3-15)27-28-23(29)22(19)24/h4-11,14-15,25H,2-3,12-13H2,1H3
InChIKeyBFNKHJQEFAZUDE-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.02
Rot. Bonds7

About 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline

4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline (PubChem CID 66785393) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
PubChem CID66785393
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2)cn1
InChIInChI=1S/C23H22ClN5O/c1-30-21-9-4-16(14-26-21)13-25-18-7-5-17(6-8-18)19-10-11-29-20(12-15-2-3-15)27-28-23(29)22(19)24/h4-11,14-15,25H,2-3,12-13H2,1H3
InChIKeyBFNKHJQEFAZUDE-UHFFFAOYSA-N
XLogP5.02
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline?
The IUPAC name of 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline (CID 66785393) is 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline?
The canonical SMILES for 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline is COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2)cn1.
What is the InChIKey of 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline?
The InChIKey is BFNKHJQEFAZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-30-21-9-4-16(14-26-21)13-25-18-7-5-17(6-8-18)19-10-11-29-20(12-15-2-3-15)27-28-23(29)22(19)24/h4-11,14-15,25H,2-3,12-13H2,1H3.
What are the key properties of 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline?
4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline has a molecular weight of 419.92 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 66785393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).