N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C43H50ClN9O4 — CID 176801264

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCC(n5ccc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C43H50ClN9O4/c1-42(2)38(43(3,4)39(42)57-31-9-8-28(23-45)33(44)22-31)49-37(55)29-24-46-40(47-25-29)51-18-10-27(11-19-51)26-50-16-12-30(13-17-50)52-20-14-32-34(52)6-5-7-35(32)53-21-15-36(54)48-41(53)56/h5-9,14,20,22,24-25,27,30,38-39H,10-13,15-19,21,26H2,1-4H3,(H,49,55)(H,48,54,56)
InChIKeyCVACHYDTIBGIQO-UHFFFAOYSA-N
MW792.38 g/mol
LogP6.57
Rot. Bonds9

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 176801264) has the molecular formula C43H50ClN9O4 and a molecular weight of 792.38 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID176801264
Molecular FormulaC43H50ClN9O4
Molecular Weight792.38 g/mol
Exact Mass791.37
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCC(n5ccc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C43H50ClN9O4/c1-42(2)38(43(3,4)39(42)57-31-9-8-28(23-45)33(44)22-31)49-37(55)29-24-46-40(47-25-29)51-18-10-27(11-19-51)26-50-16-12-30(13-17-50)52-20-14-32-34(52)6-5-7-35(32)53-21-15-36(54)48-41(53)56/h5-9,14,20,22,24-25,27,30,38-39H,10-13,15-19,21,26H2,1-4H3,(H,49,55)(H,48,54,56)
InChIKeyCVACHYDTIBGIQO-UHFFFAOYSA-N
XLogP6.57
TPSA148.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.38
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 169195351
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 169195449
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride
CID 170165054
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 170165604
4-(3-chloro-4-cyanophenyl)-N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-methylpiperazine-1-carboxamide
CID 170242818
N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide
CID 169195551
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(3R)-3-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide;hydrochloride
CID 170164597
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethoxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176982435
2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-5-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]butoxy]pyridine-2-carboxamide
CID 169195532
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide
CID 170166134

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 176801264) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCC(n5ccc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is CVACHYDTIBGIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN9O4/c1-42(2)38(43(3,4)39(42)57-31-9-8-28(23-45)33(44)22-31)49-37(55)29-24-46-40(47-25-29)51-18-10-27(11-19-51)26-50-16-12-30(13-17-50)52-20-14-32-34(52)6-5-7-35(32)53-21-15-36(54)48-41(53)56/h5-9,14,20,22,24-25,27,30,38-39H,10-13,15-19,21,26H2,1-4H3,(H,49,55)(H,48,54,56).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 792.38 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176801264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).