ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

C30H31N7O2 — CID 155661083

IUPACethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(-c2ccc(-c3cnn(C)c3Nc3cncc(C(C)C)n3)nc2)c(CC#N)c1
InChIInChI=1S/C30H31N7O2/c1-5-39-30(38)24-13-23(24)19-6-8-22(20(12-19)10-11-31)21-7-9-26(33-14-21)25-15-34-37(4)29(25)36-28-17-32-16-27(35-28)18(2)3/h6-9,12,14-18,23-24H,5,10,13H2,1-4H3,(H,35,36)
InChIKeySFEFWGIFRNHJJI-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.54
Rot. Bonds9

About ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 155661083) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
PubChem CID155661083
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Nameethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(-c2ccc(-c3cnn(C)c3Nc3cncc(C(C)C)n3)nc2)c(CC#N)c1
InChIInChI=1S/C30H31N7O2/c1-5-39-30(38)24-13-23(24)19-6-8-22(20(12-19)10-11-31)21-7-9-26(33-14-21)25-15-34-37(4)29(25)36-28-17-32-16-27(35-28)18(2)3/h6-9,12,14-18,23-24H,5,10,13H2,1-4H3,(H,35,36)
InChIKeySFEFWGIFRNHJJI-UHFFFAOYSA-N
XLogP5.54
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

US11365185, Example 13B
CID 137534625
US11365185, Example 21B
CID 137534695
US11365185, Example 4B
CID 137534730
US11365185, Example 12B
CID 137546536
Methyl 4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 132056021
US10138222, Example 128
CID 134325342
US11365185, Example 15B
CID 137525770
US11365185, Example 19B
CID 137534641
US11365185, Example 24B
CID 137534663
US11365185, Example 6B
CID 137534671
US11365185, Example 7B
CID 137534684
US11365185, Example 14B
CID 137534687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 155661083) is ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(-c2ccc(-c3cnn(C)c3Nc3cncc(C(C)C)n3)nc2)c(CC#N)c1.
What is the InChIKey of ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is SFEFWGIFRNHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-5-39-30(38)24-13-23(24)19-6-8-22(20(12-19)10-11-31)21-7-9-26(33-14-21)25-15-34-37(4)29(25)36-28-17-32-16-27(35-28)18(2)3/h6-9,12,14-18,23-24H,5,10,13H2,1-4H3,(H,35,36).
What are the key properties of ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 521.63 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyanomethyl)-4-[6-[1-methyl-5-[(6-propan-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155661083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).