1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

C36H39Cl2FN8O3 — CID 170696373

IUPAC1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNCCCF)nn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C36H39Cl2FN8O3/c1-22(48)46-16-11-25(12-17-46)42-19-23-8-9-29(43-36(23)50-3)28-7-4-6-26(32(28)37)27-10-15-41-34(33(27)38)24-18-30(49-2)35-44-31(45-47(35)21-24)20-40-14-5-13-39/h4,6-10,15,18,21,25,40,42H,5,11-14,16-17,19-20H2,1-3H3
InChIKeySIXXENREZAPNRQ-UHFFFAOYSA-N
MW721.67 g/mol
LogP6.39
Rot. Bonds13

About 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696373) has the molecular formula C36H39Cl2FN8O3 and a molecular weight of 721.67 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696373
Molecular FormulaC36H39Cl2FN8O3
Molecular Weight721.67 g/mol
Exact Mass720.25
IUPAC Name1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNCCCF)nn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C36H39Cl2FN8O3/c1-22(48)46-16-11-25(12-17-46)42-19-23-8-9-29(43-36(23)50-3)28-7-4-6-26(32(28)37)27-10-15-41-34(33(27)38)24-18-30(49-2)35-44-31(45-47(35)21-24)20-40-14-5-13-39/h4,6-10,15,18,21,25,40,42H,5,11-14,16-17,19-20H2,1-3H3
InChIKeySIXXENREZAPNRQ-UHFFFAOYSA-N
XLogP6.39
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 170696373) is 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNCCCF)nn5c4)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is SIXXENREZAPNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2FN8O3/c1-22(48)46-16-11-25(12-17-46)42-19-23-8-9-29(43-36(23)50-3)28-7-4-6-26(32(28)37)27-10-15-41-34(33(27)38)24-18-30(49-2)35-44-31(45-47(35)21-24)20-40-14-5-13-39/h4,6-10,15,18,21,25,40,42H,5,11-14,16-17,19-20H2,1-3H3.
What are the key properties of 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 721.67 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-chloro-3-[3-chloro-2-[2-[(3-fluoropropylamino)methyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).