6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C42H54ClN9O5 — CID 167431678

IUPAC6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N(C(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(N)=O)nn4)CC3)CC2)cc1)C1CCC(O)NC1O
InChIInChI=1S/C42H54ClN9O5/c1-41(2)39(42(3,4)40(41)57-30-10-7-28(24-44)31(43)23-30)52(33-12-14-35(53)46-37(33)55)38(56)27-5-8-29(9-6-27)50-21-19-49(20-22-50)25-26-15-17-51(18-16-26)34-13-11-32(36(45)54)47-48-34/h5-11,13,23,26,33,35,37,39-40,46,53,55H,12,14-22,25H2,1-4H3,(H2,45,54)
InChIKeyINEKCWGXNBAZIE-UHFFFAOYSA-N
MW800.40 g/mol
LogP3.85
Rot. Bonds10

About 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 167431678) has the molecular formula C42H54ClN9O5 and a molecular weight of 800.40 g/mol. Its IUPAC name is 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID167431678
Molecular FormulaC42H54ClN9O5
Molecular Weight800.40 g/mol
Exact Mass799.39
IUPAC Name6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N(C(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(N)=O)nn4)CC3)CC2)cc1)C1CCC(O)NC1O
InChIInChI=1S/C42H54ClN9O5/c1-41(2)39(42(3,4)40(41)57-30-10-7-28(24-44)31(43)23-30)52(33-12-14-35(53)46-37(33)55)38(56)27-5-8-29(9-6-27)50-21-19-49(20-22-50)25-26-15-17-51(18-16-26)34-13-11-32(36(45)54)47-48-34/h5-11,13,23,26,33,35,37,39-40,46,53,55H,12,14-22,25H2,1-4H3,(H2,45,54)
InChIKeyINEKCWGXNBAZIE-UHFFFAOYSA-N
XLogP3.85
TPSA184.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.40
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 167431678) is 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N(C(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(N)=O)nn4)CC3)CC2)cc1)C1CCC(O)NC1O.
What is the InChIKey of 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is INEKCWGXNBAZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54ClN9O5/c1-41(2)39(42(3,4)40(41)57-30-10-7-28(24-44)31(43)23-30)52(33-12-14-35(53)46-37(33)55)38(56)27-5-8-29(9-6-27)50-21-19-49(20-22-50)25-26-15-17-51(18-16-26)34-13-11-32(36(45)54)47-48-34/h5-11,13,23,26,33,35,37,39-40,46,53,55H,12,14-22,25H2,1-4H3,(H2,45,54).
What are the key properties of 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 800.40 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 167431678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).