3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride

C25H27Cl2N5O5S — CID 87645504

IUPAC3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCC(N)CC2)C1=S(=O)=O.Cl
InChIInChI=1S/C25H26ClN5O5S.ClH/c1-14-4-10-18(22(23(14)37(34)35)36-17-8-6-16(27)7-9-17)24(32)30-19-3-2-12-28-21(19)25(33)31-20-11-5-15(26)13-29-20;/h2-5,10-13,16-17,22H,6-9,27H2,1H3,(H,30,32)(H,29,31,33);1H
InChIKeyHIMHWBRXTLVZFL-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.34
Rot. Bonds6

About 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride

3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride (PubChem CID 87645504) has the molecular formula C25H27Cl2N5O5S and a molecular weight of 580.49 g/mol. Its IUPAC name is 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
PubChem CID87645504
Molecular FormulaC25H27Cl2N5O5S
Molecular Weight580.49 g/mol
Exact Mass579.11
IUPAC Name3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
SMILESCC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCC(N)CC2)C1=S(=O)=O.Cl
InChIInChI=1S/C25H26ClN5O5S.ClH/c1-14-4-10-18(22(23(14)37(34)35)36-17-8-6-16(27)7-9-17)24(32)30-19-3-2-12-28-21(19)25(33)31-20-11-5-15(26)13-29-20;/h2-5,10-13,16-17,22H,6-9,27H2,1H3,(H,30,32)(H,29,31,33);1H
InChIKeyHIMHWBRXTLVZFL-UHFFFAOYSA-N
XLogP3.34
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride (CID 87645504) is 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride is CC1=CC=C(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)C(OC2CCC(N)CC2)C1=S(=O)=O.Cl.
What is the InChIKey of 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride?
The InChIKey is HIMHWBRXTLVZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5S.ClH/c1-14-4-10-18(22(23(14)37(34)35)36-17-8-6-16(27)7-9-17)24(32)30-19-3-2-12-28-21(19)25(33)31-20-11-5-15(26)13-29-20;/h2-5,10-13,16-17,22H,6-9,27H2,1H3,(H,30,32)(H,29,31,33);1H.
What are the key properties of 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride?
3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride has a molecular weight of 580.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 87645504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).