1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane

C29H41ClN6O3 — CID 176554108

IUPAC1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane
SMILESCC.CC.CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nn2)CC1
InChIInChI=1S/C25H29ClN6O3.2C2H6/c1-31(20-5-2-17(15-27)21(26)14-20)19-6-3-18(4-7-19)28-24(33)22-8-9-23(30-29-22)32-12-10-16(11-13-32)25(34)35;2*1-2/h2,5,8-9,14,16,18-19H,3-4,6-7,10-13H2,1H3,(H,28,33)(H,34,35);2*1-2H3
InChIKeyNVTUSOGXIPDCLC-UHFFFAOYSA-N
MW557.14 g/mol
LogP5.53
Rot. Bonds6

About 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane

1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane (PubChem CID 176554108) has the molecular formula C29H41ClN6O3 and a molecular weight of 557.14 g/mol. Its IUPAC name is 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane
PubChem CID176554108
Molecular FormulaC29H41ClN6O3
Molecular Weight557.14 g/mol
Exact Mass556.29
IUPAC Name1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane
SMILESCC.CC.CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nn2)CC1
InChIInChI=1S/C25H29ClN6O3.2C2H6/c1-31(20-5-2-17(15-27)21(26)14-20)19-6-3-18(4-7-19)28-24(33)22-8-9-23(30-29-22)32-12-10-16(11-13-32)25(34)35;2*1-2/h2,5,8-9,14,16,18-19H,3-4,6-7,10-13H2,1H3,(H,28,33)(H,34,35);2*1-2H3
InChIKeyNVTUSOGXIPDCLC-UHFFFAOYSA-N
XLogP5.53
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane?
The IUPAC name of 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane (CID 176554108) is 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane.
What is the SMILES notation for 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane?
The canonical SMILES for 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane is CC.CC.CN(c1ccc(C#N)c(Cl)c1)C1CCC(NC(=O)c2ccc(N3CCC(C(=O)O)CC3)nn2)CC1.
What is the InChIKey of 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane?
The InChIKey is NVTUSOGXIPDCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3.2C2H6/c1-31(20-5-2-17(15-27)21(26)14-20)19-6-3-18(4-7-19)28-24(33)22-8-9-23(30-29-22)32-12-10-16(11-13-32)25(34)35;2*1-2/h2,5,8-9,14,16,18-19H,3-4,6-7,10-13H2,1H3,(H,28,33)(H,34,35);2*1-2H3.
What are the key properties of 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane?
1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane has a molecular weight of 557.14 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane is sourced from PubChem (CID 176554108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).