N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H27F3N6O3 — CID 67216044

IUPACN-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC(C)(C)C)ccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)34-24(38)17-7-11-20(21(13-17)39-4)32-25-33-22-12-8-18(15-36(22)35-25)16-5-9-19(10-6-16)31-23(37)14-27(28,29)30/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,35)(H,34,38)
InChIKeyMMZICDAEAWDWNC-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.57
Rot. Bonds7

About N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 67216044) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID67216044
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC NameN-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC(C)(C)C)ccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)34-24(38)17-7-11-20(21(13-17)39-4)32-25-33-22-12-8-18(15-36(22)35-25)16-5-9-19(10-6-16)31-23(37)14-27(28,29)30/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,35)(H,34,38)
InChIKeyMMZICDAEAWDWNC-UHFFFAOYSA-N
XLogP5.57
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 66574744
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020
[4-[2-[4-carbamoyl-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]carbamic acid
CID 118092295
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574855
3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 66574856
N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-phenylacetamide
CID 66574821
3-methoxy-N-(2-methylsulfonylethyl)-4-[[6-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 67216922
N-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3,3,3-trifluoropropanamide
CID 67216149
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 67216044) is N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is COc1cc(C(=O)NC(C)(C)C)ccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1.
What is the InChIKey of N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is MMZICDAEAWDWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-26(2,3)34-24(38)17-7-11-20(21(13-17)39-4)32-25-33-22-12-8-18(15-36(22)35-25)16-5-9-19(10-6-16)31-23(37)14-27(28,29)30/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,35)(H,34,38).
What are the key properties of N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 540.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methoxy-4-[[6-[4-(3,3,3-trifluoropropanoylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 67216044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).