5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C33H33N5O — CID 175837519

IUPAC5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1ccc(Oc2ccc(-c3cccc4nc(Nc5ccc6c(c5)CC[C@@H](N5CCCC5)CC6)nn34)cc2)cc1
InChIInChI=1S/C33H33N5O/c1-2-7-29(8-3-1)39-30-19-14-25(15-20-30)31-9-6-10-32-35-33(36-38(31)32)34-27-16-11-24-12-17-28(18-13-26(24)23-27)37-21-4-5-22-37/h1-3,6-11,14-16,19-20,23,28H,4-5,12-13,17-18,21-22H2,(H,34,36)/t28-/m0/s1
InChIKeyZQGUQKWDBAHVAL-NDEPHWFRSA-N
MW515.66 g/mol
LogP7.28
Rot. Bonds6

About 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 175837519) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID175837519
Molecular FormulaC33H33N5O
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC Name5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1ccc(Oc2ccc(-c3cccc4nc(Nc5ccc6c(c5)CC[C@@H](N5CCCC5)CC6)nn34)cc2)cc1
InChIInChI=1S/C33H33N5O/c1-2-7-29(8-3-1)39-30-19-14-25(15-20-30)31-9-6-10-32-35-33(36-38(31)32)34-27-16-11-24-12-17-28(18-13-26(24)23-27)37-21-4-5-22-37/h1-3,6-11,14-16,19-20,23,28H,4-5,12-13,17-18,21-22H2,(H,34,36)/t28-/m0/s1
InChIKeyZQGUQKWDBAHVAL-NDEPHWFRSA-N
XLogP7.28
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 175837519) is 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is c1ccc(Oc2ccc(-c3cccc4nc(Nc5ccc6c(c5)CC[C@@H](N5CCCC5)CC6)nn34)cc2)cc1.
What is the InChIKey of 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is ZQGUQKWDBAHVAL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33N5O/c1-2-7-29(8-3-1)39-30-19-14-25(15-20-30)31-9-6-10-32-35-33(36-38(31)32)34-27-16-11-24-12-17-28(18-13-26(24)23-27)37-21-4-5-22-37/h1-3,6-11,14-16,19-20,23,28H,4-5,12-13,17-18,21-22H2,(H,34,36)/t28-/m0/s1.
What are the key properties of 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 515.66 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 175837519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).