2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide

C29H31ClFN5O3 — CID 134188812

IUPAC2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NCCF)ccc2nn(CC3CCN(C(=O)C4=CCC(Oc5ccc(Cl)cn5)C=C4)CC3)cc12
InChIInChI=1S/C29H31ClFN5O3/c1-19-24(28(37)32-13-12-31)7-8-26-25(19)18-36(34-26)17-20-10-14-35(15-11-20)29(38)21-2-5-23(6-3-21)39-27-9-4-22(30)16-33-27/h2-5,7-9,16,18,20,23H,6,10-15,17H2,1H3,(H,32,37)
InChIKeyDITYDPNNRIAAQH-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.66
Rot. Bonds8

About 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide

2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide (PubChem CID 134188812) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide
PubChem CID134188812
Molecular FormulaC29H31ClFN5O3
Molecular Weight552.05 g/mol
Exact Mass551.21
IUPAC Name2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NCCF)ccc2nn(CC3CCN(C(=O)C4=CCC(Oc5ccc(Cl)cn5)C=C4)CC3)cc12
InChIInChI=1S/C29H31ClFN5O3/c1-19-24(28(37)32-13-12-31)7-8-26-25(19)18-36(34-26)17-20-10-14-35(15-11-20)29(38)21-2-5-23(6-3-21)39-27-9-4-22(30)16-33-27/h2-5,7-9,16,18,20,23H,6,10-15,17H2,1H3,(H,32,37)
InChIKeyDITYDPNNRIAAQH-UHFFFAOYSA-N
XLogP4.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide (CID 134188812) is 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide is Cc1c(C(=O)NCCF)ccc2nn(CC3CCN(C(=O)C4=CCC(Oc5ccc(Cl)cn5)C=C4)CC3)cc12.
What is the InChIKey of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide?
The InChIKey is DITYDPNNRIAAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-19-24(28(37)32-13-12-31)7-8-26-25(19)18-36(34-26)17-20-10-14-35(15-11-20)29(38)21-2-5-23(6-3-21)39-27-9-4-22(30)16-33-27/h2-5,7-9,16,18,20,23H,6,10-15,17H2,1H3,(H,32,37).
What are the key properties of 2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide has a molecular weight of 552.05 g/mol, XLogP of 4.66, 8 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]cyclohexa-1,5-diene-1-carbonyl]piperidin-4-yl]methyl]-N-(2-fluoroethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 134188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).