2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C23H22Cl2N6O2 — CID 122193798

IUPAC2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIInChI=1S/C23H22Cl2N6O2/c1-13-3-4-20-16-9-23(11-32,6-5-19(16)29-30(20)10-13)27-22(33)21-17(24)7-15(8-18(21)25)31-12-26-14(2)28-31/h3-4,7-8,10,12,32H,5-6,9,11H2,1-2H3,(H,27,33)/t23-/m1/s1
InChIKeyIHHHNAHSZOZUGR-HSZRJFAPSA-N
MW485.38 g/mol
LogP3.49
Rot. Bonds4

About 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122193798) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122193798
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIInChI=1S/C23H22Cl2N6O2/c1-13-3-4-20-16-9-23(11-32,6-5-19(16)29-30(20)10-13)27-22(33)21-17(24)7-15(8-18(21)25)31-12-26-14(2)28-31/h3-4,7-8,10,12,32H,5-6,9,11H2,1-2H3,(H,27,33)/t23-/m1/s1
InChIKeyIHHHNAHSZOZUGR-HSZRJFAPSA-N
XLogP3.49
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193798) is 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is IHHHNAHSZOZUGR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c1-13-3-4-20-16-9-23(11-32,6-5-19(16)29-30(20)10-13)27-22(33)21-17(24)7-15(8-18(21)25)31-12-26-14(2)28-31/h3-4,7-8,10,12,32H,5-6,9,11H2,1-2H3,(H,27,33)/t23-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 485.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(hydroxymethyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122193798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).