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

C29H23Cl2F3N6O — CID 122193884

IUPAC2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C29H23Cl2F3N6O/c1-16-6-7-25-21-13-28(9-8-24(21)38-39(25)14-16,18-4-3-5-19(10-18)29(32,33)34)36-27(41)26-22(30)11-20(12-23(26)31)40-15-35-17(2)37-40/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,36,41)/t28-/m1/s1
InChIKeyFPQHMOYXJMVTPZ-MUUNZHRXSA-N
MW599.44 g/mol
LogP6.67
Rot. Bonds4

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

2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide (PubChem CID 122193884) has the molecular formula C29H23Cl2F3N6O and a molecular weight of 599.44 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
PubChem CID122193884
Molecular FormulaC29H23Cl2F3N6O
Molecular Weight599.44 g/mol
Exact Mass598.13
IUPAC Name2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
SMILESCc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C29H23Cl2F3N6O/c1-16-6-7-25-21-13-28(9-8-24(21)38-39(25)14-16,18-4-3-5-19(10-18)29(32,33)34)36-27(41)26-22(30)11-20(12-23(26)31)40-15-35-17(2)37-40/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,36,41)/t28-/m1/s1
InChIKeyFPQHMOYXJMVTPZ-MUUNZHRXSA-N
XLogP6.67
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.44
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide (CID 122193884) is 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide is Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The InChIKey is FPQHMOYXJMVTPZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23Cl2F3N6O/c1-16-6-7-25-21-13-28(9-8-24(21)38-39(25)14-16,18-4-3-5-19(10-18)29(32,33)34)36-27(41)26-22(30)11-20(12-23(26)31)40-15-35-17(2)37-40/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,36,41)/t28-/m1/s1.
What are the key properties of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide has a molecular weight of 599.44 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)-N-[(2R)-8-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide is sourced from PubChem (CID 122193884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).