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

C28H22Cl2F2N6O — CID 122193886

IUPAC2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)c(F)c1)C3
InChIInChI=1S/C28H22Cl2F2N6O/c1-15-3-6-25-19-12-28(8-7-24(19)36-37(25)13-15,17-4-5-22(31)23(32)9-17)34-27(39)26-20(29)10-18(11-21(26)30)38-14-33-16(2)35-38/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,34,39)/t28-/m1/s1
InChIKeyZKHAIGINGNTPHI-MUUNZHRXSA-N
MW567.43 g/mol
LogP5.93
Rot. Bonds4

About 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 122193886) has the molecular formula C28H22Cl2F2N6O and a molecular weight of 567.43 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122193886
Molecular FormulaC28H22Cl2F2N6O
Molecular Weight567.43 g/mol
Exact Mass566.12
IUPAC Name2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)c(F)c1)C3
InChIInChI=1S/C28H22Cl2F2N6O/c1-15-3-6-25-19-12-28(8-7-24(19)36-37(25)13-15,17-4-5-22(31)23(32)9-17)34-27(39)26-20(29)10-18(11-21(26)30)38-14-33-16(2)35-38/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,34,39)/t28-/m1/s1
InChIKeyZKHAIGINGNTPHI-MUUNZHRXSA-N
XLogP5.93
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193886) is 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)c(F)c1)C3.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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 ZKHAIGINGNTPHI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H22Cl2F2N6O/c1-15-3-6-25-19-12-28(8-7-24(19)36-37(25)13-15,17-4-5-22(31)23(32)9-17)34-27(39)26-20(29)10-18(11-21(26)30)38-14-33-16(2)35-38/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,34,39)/t28-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 567.43 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(3,4-difluorophenyl)-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 122193886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).