tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C33H33FN6O5S — CID 123532627

About tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 123532627) has the molecular formula C33H33FN6O5S and a molecular weight of 644.73 g/mol. Its IUPAC name is tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 123532627
• Molecular Formula: C33H33FN6O5S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.22
• IUPAC Name: tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OC(C)(C)C)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1
• InChI: InChI=1S/C33H33FN6O5S/c1-33(2,3)45-32(42)39-46(5,43)26-15-16-27(28(18-26)44-4)36-31-37-29-17-12-24(20-40(29)38-31)22-8-10-23(11-9-22)30(41)35-19-21-6-13-25(34)14-7-21/h6-18,20H,5,19H2,1-4H3,(H,35,41)(H,36,38)(H,39,42,43)
• InChIKey: QUMQFWBBKAHADT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 123532627) is tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OC(C)(C)C)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1.

What is the InChIKey of tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is QUMQFWBBKAHADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O5S/c1-33(2,3)45-32(42)39-46(5,43)26-15-16-27(28(18-26)44-4)36-31-37-29-17-12-24(20-40(29)38-31)22-8-10-23(11-9-22)30(41)35-19-21-6-13-25(34)14-7-21/h6-18,20H,5,19H2,1-4H3,(H,35,41)(H,36,38)(H,39,42,43).

What are the key properties of tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 644.73 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxyphenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 123532627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).