2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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

C30H24Cl2F3N5O2 — CID 122194031

IUPAC2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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
SMILESCc1ccc2c(c1)c(C(O)C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H24Cl2F3N5O2/c1-17-7-8-23-20(11-17)25(27(41)30(33,34)35)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)38-28(42)26-21(31)12-19(13-22(26)32)39-15-36-37-16-39/h2-8,11-13,15-16,27,41H,9-10,14H2,1H3,(H,38,42)/t27?,29-/m1/s1
InChIKeySFRFFVMMZJBUPU-ZBAATNBSSA-N
MW614.46 g/mol
LogP6.70
Rot. Bonds5

About 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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

2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 122194031) has the molecular formula C30H24Cl2F3N5O2 and a molecular weight of 614.46 g/mol. Its IUPAC name is 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 Name2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 CID122194031
Molecular FormulaC30H24Cl2F3N5O2
Molecular Weight614.46 g/mol
Exact Mass613.13
IUPAC Name2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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
SMILESCc1ccc2c(c1)c(C(O)C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H24Cl2F3N5O2/c1-17-7-8-23-20(11-17)25(27(41)30(33,34)35)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)38-28(42)26-21(31)12-19(13-22(26)32)39-15-36-37-16-39/h2-8,11-13,15-16,27,41H,9-10,14H2,1H3,(H,38,42)/t27?,29-/m1/s1
InChIKeySFRFFVMMZJBUPU-ZBAATNBSSA-N
XLogP6.70
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.46
LogP ≤ 56.70
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 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 122194031) is 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 Cc1ccc2c(c1)c(C(O)C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 SFRFFVMMZJBUPU-ZBAATNBSSA-N. The full InChI is InChI=1S/C30H24Cl2F3N5O2/c1-17-7-8-23-20(11-17)25(27(41)30(33,34)35)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)38-28(42)26-21(31)12-19(13-22(26)32)39-15-36-37-16-39/h2-8,11-13,15-16,27,41H,9-10,14H2,1H3,(H,38,42)/t27?,29-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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?
2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 614.46 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(7S)-2-methyl-7-phenyl-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 122194031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).