2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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

C30H25ClF3N5O2 — CID 122473223

IUPAC2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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@@H](O)C(F)(F)F)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H25ClF3N5O2/c1-18-7-10-24-22(13-18)26(27(40)30(32,33)34)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)37-28(41)21-9-8-20(14-23(21)31)38-16-35-36-17-38/h2-10,13-14,16-17,27,40H,11-12,15H2,1H3,(H,37,41)/t27-,29-/m1/s1
InChIKeyVBRWQXAXGZTCEZ-XRKRLSELSA-N
MW580.01 g/mol
LogP6.05
Rot. Bonds5

About 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 122473223) has the molecular formula C30H25ClF3N5O2 and a molecular weight of 580.01 g/mol. Its IUPAC name is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 CID122473223
Molecular FormulaC30H25ClF3N5O2
Molecular Weight580.01 g/mol
Exact Mass579.16
IUPAC Name2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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@@H](O)C(F)(F)F)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C30H25ClF3N5O2/c1-18-7-10-24-22(13-18)26(27(40)30(32,33)34)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)37-28(41)21-9-8-20(14-23(21)31)38-16-35-36-17-38/h2-10,13-14,16-17,27,40H,11-12,15H2,1H3,(H,37,41)/t27-,29-/m1/s1
InChIKeyVBRWQXAXGZTCEZ-XRKRLSELSA-N
XLogP6.05
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 56.05
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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 122473223) is 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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@@H](O)C(F)(F)F)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 VBRWQXAXGZTCEZ-XRKRLSELSA-N. The full InChI is InChI=1S/C30H25ClF3N5O2/c1-18-7-10-24-22(13-18)26(27(40)30(32,33)34)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)37-28(41)21-9-8-20(14-23(21)31)38-16-35-36-17-38/h2-10,13-14,16-17,27,40H,11-12,15H2,1H3,(H,37,41)/t27-,29-/m1/s1.
What are the key properties of 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 580.01 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(7S)-2-methyl-7-phenyl-10-[(1R)-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 122473223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).