N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide

C35H40F3N7O3 — CID 129277280

IUPACN-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide
SMILESCN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(NC(=O)C(F)(F)F)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C35H40F3N7O3/c1-33(2,3)21-17-22(39-31(46)35(36,37)38)19-23(18-21)40-32(47)41-27-12-13-28(26-10-7-6-9-25(26)27)48-24-11-14-29-42-43-30(45(29)20-24)34(4)15-8-16-44(34)5/h6-7,9-11,14,17-20,27-28H,8,12-13,15-16H2,1-5H3,(H,39,46)(H2,40,41,47)/t27-,28+,34?/m0/s1
InChIKeyYOHBOVOPRBJSBK-IPTPLOHGSA-N
MW663.75 g/mol
LogP7.25
Rot. Bonds6

About N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide

N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 129277280) has the molecular formula C35H40F3N7O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID129277280
Molecular FormulaC35H40F3N7O3
Molecular Weight663.75 g/mol
Exact Mass663.31
IUPAC NameN-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide
SMILESCN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(NC(=O)C(F)(F)F)cc(C(C)(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C35H40F3N7O3/c1-33(2,3)21-17-22(39-31(46)35(36,37)38)19-23(18-21)40-32(47)41-27-12-13-28(26-10-7-6-9-25(26)27)48-24-11-14-29-42-43-30(45(29)20-24)34(4)15-8-16-44(34)5/h6-7,9-11,14,17-20,27-28H,8,12-13,15-16H2,1-5H3,(H,39,46)(H2,40,41,47)/t27-,28+,34?/m0/s1
InChIKeyYOHBOVOPRBJSBK-IPTPLOHGSA-N
XLogP7.25
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide (CID 129277280) is N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide is CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(NC(=O)C(F)(F)F)cc(C(C)(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is YOHBOVOPRBJSBK-IPTPLOHGSA-N. The full InChI is InChI=1S/C35H40F3N7O3/c1-33(2,3)21-17-22(39-31(46)35(36,37)38)19-23(18-21)40-32(47)41-27-12-13-28(26-10-7-6-9-25(26)27)48-24-11-14-29-42-43-30(45(29)20-24)34(4)15-8-16-44(34)5/h6-7,9-11,14,17-20,27-28H,8,12-13,15-16H2,1-5H3,(H,39,46)(H2,40,41,47)/t27-,28+,34?/m0/s1.
What are the key properties of N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?
N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 663.75 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-[[(1S,4R)-4-[[3-(1,2-dimethylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 129277280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).