tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C32H36FN5O4 — CID 142870140

IUPACtert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC1C[C@]1(COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12
InChIInChI=1S/C32H36FN5O4/c1-30(2,3)42-29(40)35-31(4,5)28(39)34-25-17-32(25,20-41-19-21-11-7-6-8-12-21)27-37-36-26-16-15-22(18-38(26)27)23-13-9-10-14-24(23)33/h6-16,18,25H,17,19-20H2,1-5H3,(H,34,39)(H,35,40)/t25?,32-/m1/s1
InChIKeyWWBSMRMXDIYPNC-YNKGCYCKSA-N
MW573.67 g/mol
LogP5.18
Rot. Bonds9

About tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 142870140) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID142870140
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC Nametert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC1C[C@]1(COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12
InChIInChI=1S/C32H36FN5O4/c1-30(2,3)42-29(40)35-31(4,5)28(39)34-25-17-32(25,20-41-19-21-11-7-6-8-12-21)27-37-36-26-16-15-22(18-38(26)27)23-13-9-10-14-24(23)33/h6-16,18,25H,17,19-20H2,1-5H3,(H,34,39)(H,35,40)/t25?,32-/m1/s1
InChIKeyWWBSMRMXDIYPNC-YNKGCYCKSA-N
XLogP5.18
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

EX-1314
CID 72941845
benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 44764712
benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
CID 44764828
benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
CID 44765099
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 9984582
2-amino-N-[(1S)-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10248643
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 10251609
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 10347008
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 10414702
2-amino-N-[1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
CID 21076943
EX-1314 free base
CID 24882668
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,6-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 57839150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 142870140) is tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC1C[C@]1(COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12.
What is the InChIKey of tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is WWBSMRMXDIYPNC-YNKGCYCKSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-30(2,3)42-29(40)35-31(4,5)28(39)34-25-17-32(25,20-41-19-21-11-7-6-8-12-21)27-37-36-26-16-15-22(18-38(26)27)23-13-9-10-14-24(23)33/h6-16,18,25H,17,19-20H2,1-5H3,(H,34,39)(H,35,40)/t25?,32-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 573.67 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-2-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(phenylmethoxymethyl)cyclopropyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142870140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).