2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

C29H27ClF3N5O3 — CID 71582537

IUPAC2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CC3)cc12
InChIInChI=1S/C29H27ClF3N5O3/c1-18-23(27(39)35-17-29(31,32)33)7-8-25-24(18)16-38(36-25)15-19-10-12-37(13-11-19)28(40)20-2-5-22(6-3-20)41-26-9-4-21(30)14-34-26/h2-9,14,16,19H,10-13,15,17H2,1H3,(H,35,39)
InChIKeySGZHSIHJSGWVKR-UHFFFAOYSA-N
MW586.01 g/mol
LogP6.03
Rot. Bonds7

About 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 71582537) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
PubChem CID71582537
Molecular FormulaC29H27ClF3N5O3
Molecular Weight586.01 g/mol
Exact Mass585.18
IUPAC Name2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CC3)cc12
InChIInChI=1S/C29H27ClF3N5O3/c1-18-23(27(39)35-17-29(31,32)33)7-8-25-24(18)16-38(36-25)15-19-10-12-37(13-11-19)28(40)20-2-5-22(6-3-20)41-26-9-4-21(30)14-34-26/h2-9,14,16,19H,10-13,15,17H2,1H3,(H,35,39)
InChIKeySGZHSIHJSGWVKR-UHFFFAOYSA-N
XLogP6.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 71582537) is 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(Cl)cn5)cc4)CC3)cc12.
What is the InChIKey of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The InChIKey is SGZHSIHJSGWVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c1-18-23(27(39)35-17-29(31,32)33)7-8-25-24(18)16-38(36-25)15-19-10-12-37(13-11-19)28(40)20-2-5-22(6-3-20)41-26-9-4-21(30)14-34-26/h2-9,14,16,19H,10-13,15,17H2,1H3,(H,35,39).
What are the key properties of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 586.01 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 71582537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).