2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C26H25ClF3N5O2 — CID 167031622

IUPAC2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@@]1(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CCc2c(C(O)C(F)(F)F)c3cc(C)ccc3n2C1
InChIInChI=1S/C26H25ClF3N5O2/c1-3-25(33-24(37)17-6-5-16(11-19(17)27)34-13-31-32-14-34)9-8-21-22(23(36)26(28,29)30)18-10-15(2)4-7-20(18)35(21)12-25/h4-7,10-11,13-14,23,36H,3,8-9,12H2,1-2H3,(H,33,37)/t23?,25-/m1/s1
InChIKeyDMMFQHLFVMHFBL-XSWBTSGESA-N
MW531.97 g/mol
LogP5.30
Rot. Bonds5

About 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 167031622) has the molecular formula C26H25ClF3N5O2 and a molecular weight of 531.97 g/mol. Its IUPAC name is 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID167031622
Molecular FormulaC26H25ClF3N5O2
Molecular Weight531.97 g/mol
Exact Mass531.16
IUPAC Name2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@@]1(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CCc2c(C(O)C(F)(F)F)c3cc(C)ccc3n2C1
InChIInChI=1S/C26H25ClF3N5O2/c1-3-25(33-24(37)17-6-5-16(11-19(17)27)34-13-31-32-14-34)9-8-21-22(23(36)26(28,29)30)18-10-15(2)4-7-20(18)35(21)12-25/h4-7,10-11,13-14,23,36H,3,8-9,12H2,1-2H3,(H,33,37)/t23?,25-/m1/s1
InChIKeyDMMFQHLFVMHFBL-XSWBTSGESA-N
XLogP5.30
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 167031622) is 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is CC[C@@]1(NC(=O)c2ccc(-n3cnnc3)cc2Cl)CCc2c(C(O)C(F)(F)F)c3cc(C)ccc3n2C1.
What is the InChIKey of 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DMMFQHLFVMHFBL-XSWBTSGESA-N. The full InChI is InChI=1S/C26H25ClF3N5O2/c1-3-25(33-24(37)17-6-5-16(11-19(17)27)34-13-31-32-14-34)9-8-21-22(23(36)26(28,29)30)18-10-15(2)4-7-20(18)35(21)12-25/h4-7,10-11,13-14,23,36H,3,8-9,12H2,1-2H3,(H,33,37)/t23?,25-/m1/s1.
What are the key properties of 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 531.97 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(7R)-7-ethyl-2-methyl-10-(2,2,2-trifluoro-1-hydroxyethyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 167031622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).