methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate

C18H20N6O3 — CID 90367209

IUPACmethyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)c1
InChIInChI=1S/C18H20N6O3/c1-27-18(26)12-6-13(9-21-8-12)22-17-14(16(20)25)10-24(23-17)15-5-3-2-4-11(15)7-19/h6,8-11,15H,2-5H2,1H3,(H2,20,25)(H,22,23)/t11-,15+/m1/s1
InChIKeyKDROSDZSINJPPB-ABAIWWIYSA-N
MW368.40 g/mol
LogP2.16
Rot. Bonds5

About methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate

methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate (PubChem CID 90367209) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate
PubChem CID90367209
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Namemethyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)c1
InChIInChI=1S/C18H20N6O3/c1-27-18(26)12-6-13(9-21-8-12)22-17-14(16(20)25)10-24(23-17)15-5-3-2-4-11(15)7-19/h6,8-11,15H,2-5H2,1H3,(H2,20,25)(H,22,23)/t11-,15+/m1/s1
InChIKeyKDROSDZSINJPPB-ABAIWWIYSA-N
XLogP2.16
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate (CID 90367209) is methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1cncc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)c1.
What is the InChIKey of methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is KDROSDZSINJPPB-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-27-18(26)12-6-13(9-21-8-12)22-17-14(16(20)25)10-24(23-17)15-5-3-2-4-11(15)7-19/h6,8-11,15H,2-5H2,1H3,(H2,20,25)(H,22,23)/t11-,15+/m1/s1.
What are the key properties of methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate?
methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90367209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).