8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159715586) has the molecular formula C62H63Cl2F8N15O and a molecular weight of 1257.18 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name	8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID	159715586
Molecular Formula	C62H63Cl2F8N15O
Molecular Weight	1257.18 g/mol
Exact Mass	1255.46
IUPAC Name	8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILES	CC1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21.FC(F)(F)c1c(N2CCN(c3ncccn3)CC2)ccn2c(CC3CC3)nnc12.Fc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c(F)c1
InChI	InChI=1S/C22H22ClF3N4O.C21H21ClF2N4.C19H20F3N7/c1-20(2)14-5-3-4-6-15(14)21(31-20)8-11-29(12-9-21)16-7-10-30-17(13-22(24,25)26)27-28-19(30)18(16)23;22-20-18(7-10-28-19(11-13-1-2-13)25-26-21(20)28)27-8-5-14(6-9-27)16-4-3-15(23)12-17(16)24;20-19(21,22)16-14(4-7-29-15(12-13-2-3-13)25-26-17(16)29)27-8-10-28(11-9-27)18-23-5-1-6-24-18/h3-7,10H,8-9,11-13H2,1-2H3;3-4,7,10,12-14H,1-2,5-6,8-9,11H2;1,4-7,13H,2-3,8-12H2
InChIKey	MZJQVHJTHNYECJ-UHFFFAOYSA-N
XLogP	13.06
TPSA	138.54 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	10
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.18
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Analyze 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 159715586) is 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21.FC(F)(F)c1c(N2CCN(c3ncccn3)CC2)ccn2c(CC3CC3)nnc12.Fc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c(F)c1.

What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is MZJQVHJTHNYECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O.C21H21ClF2N4.C19H20F3N7/c1-20(2)14-5-3-4-6-15(14)21(31-20)8-11-29(12-9-21)16-7-10-30-17(13-22(24,25)26)27-28-19(30)18(16)23;22-20-18(7-10-28-19(11-13-1-2-13)25-26-21(20)28)27-8-5-14(6-9-27)16-4-3-15(23)12-17(16)24;20-19(21,22)16-14(4-7-29-15(12-13-2-3-13)25-26-17(16)29)27-8-10-28(11-9-27)18-23-5-1-6-24-18/h3-7,10H,8-9,11-13H2,1-2H3;3-4,7,10,12-14H,1-2,5-6,8-9,11H2;1,4-7,13H,2-3,8-12H2.

What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

Where does this data come from?

All data for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2,4-difluorophenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine;1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];3-(cyclopropylmethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159715586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).