methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H29N5O5 — CID 156891406

IUPACmethyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C#N)cc2Oc2cc(C3CC3)nn2C)nc1
InChIInChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-5)18-9-11-20(29-15-18)19-10-6-16(14-28)12-22(19)36-23-13-21(17-7-8-17)31-32(23)4/h6,9-13,15,17,24H,7-8H2,1-5H3,(H,30,34)
InChIKeyWIZUHVOAMJRFGO-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.76
Rot. Bonds7

About methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 156891406) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID156891406
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Namemethyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C#N)cc2Oc2cc(C3CC3)nn2C)nc1
InChIInChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-5)18-9-11-20(29-15-18)19-10-6-16(14-28)12-22(19)36-23-13-21(17-7-8-17)31-32(23)4/h6,9-13,15,17,24H,7-8H2,1-5H3,(H,30,34)
InChIKeyWIZUHVOAMJRFGO-UHFFFAOYSA-N
XLogP4.76
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

4-[5-(2-aminopropan-2-yl)-2-pyridinyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167428881
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
(2S)-2-amino-3-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]propanoic acid
CID 167429921
3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxy-4-[5-(piperazine-1-carbonyl)-2-pyridinyl]benzonitrile
CID 167429755
methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 168770896
4-[5-(aminomethyl)-2-pyridinyl]-3-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429598
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[5-[(1S)-2-amino-1-fluoroethyl]-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429425
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(2-amino-2-methylpropyl)-2-pyridinyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429982
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 156891406) is methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(C#N)cc2Oc2cc(C3CC3)nn2C)nc1.
What is the InChIKey of methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is WIZUHVOAMJRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-5)18-9-11-20(29-15-18)19-10-6-16(14-28)12-22(19)36-23-13-21(17-7-8-17)31-32(23)4/h6,9-13,15,17,24H,7-8H2,1-5H3,(H,30,34).
What are the key properties of methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 503.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-cyano-2-(3-cyclopropyl-1-methylpyrazol-5-yl)oxyphenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 156891406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).