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4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C33H38ClF2N7O2 — CID 123584088

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(c6ccc(Cl)cc6)(C(O)C(F)F)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C33H38ClF2N7O2/c1-40-18-13-26(14-19-40)41(2)31(45)22-5-11-25(12-6-22)37-32-38-30-27(4-3-17-43(30)39-32)42-20-15-33(16-21-42,28(44)29(35)36)23-7-9-24(34)10-8-23/h3-12,17,26,28-29,44H,13-16,18-21H2,1-2H3,(H,37,39)
InChIKeyLLAKHOOJUUERMM-UHFFFAOYSA-N
MW638.16 g/mol
LogP5.46
Rot. Bonds8

About 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 123584088) has the molecular formula C33H38ClF2N7O2 and a molecular weight of 638.16 g/mol. Its IUPAC name is 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID123584088
Molecular FormulaC33H38ClF2N7O2
Molecular Weight638.16 g/mol
Exact Mass637.27
IUPAC Name4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(c6ccc(Cl)cc6)(C(O)C(F)F)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C33H38ClF2N7O2/c1-40-18-13-26(14-19-40)41(2)31(45)22-5-11-25(12-6-22)37-32-38-30-27(4-3-17-43(30)39-32)42-20-15-33(16-21-42,28(44)29(35)36)23-7-9-24(34)10-8-23/h3-12,17,26,28-29,44H,13-16,18-21H2,1-2H3,(H,37,39)
InChIKeyLLAKHOOJUUERMM-UHFFFAOYSA-N
XLogP5.46
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 123584088) is 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(c6ccc(Cl)cc6)(C(O)C(F)F)CC5)cccn4n3)cc2)CC1.
What is the InChIKey of 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LLAKHOOJUUERMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N7O2/c1-40-18-13-26(14-19-40)41(2)31(45)22-5-11-25(12-6-22)37-32-38-30-27(4-3-17-43(30)39-32)42-20-15-33(16-21-42,28(44)29(35)36)23-7-9-24(34)10-8-23/h3-12,17,26,28-29,44H,13-16,18-21H2,1-2H3,(H,37,39).
What are the key properties of 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 638.16 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-(4-chlorophenyl)-4-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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