methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate

C24H31N5O4 — CID 129033271

IUPACmethyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CCCCC2)C1
InChIInChI=1S/C24H31N5O4/c1-33-24(32)16-9-10-29(13-16)23(31)19(15-5-3-2-4-6-15)28-22(30)17-11-25-21-20(17)27-18(12-26-21)14-7-8-14/h11-12,14-16,19H,2-10,13H2,1H3,(H,25,26)(H,28,30)
InChIKeyFDHJDLQUOUGKAX-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.54
Rot. Bonds6

About methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate (PubChem CID 129033271) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate
PubChem CID129033271
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Namemethyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CCCCC2)C1
InChIInChI=1S/C24H31N5O4/c1-33-24(32)16-9-10-29(13-16)23(31)19(15-5-3-2-4-6-15)28-22(30)17-11-25-21-20(17)27-18(12-26-21)14-7-8-14/h11-12,14-16,19H,2-10,13H2,1H3,(H,25,26)(H,28,30)
InChIKeyFDHJDLQUOUGKAX-UHFFFAOYSA-N
XLogP2.54
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate (CID 129033271) is methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C(NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CCCCC2)C1.
What is the InChIKey of methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate?
The InChIKey is FDHJDLQUOUGKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-33-24(32)16-9-10-29(13-16)23(31)19(15-5-3-2-4-6-15)28-22(30)17-11-25-21-20(17)27-18(12-26-21)14-7-8-14/h11-12,14-16,19H,2-10,13H2,1H3,(H,25,26)(H,28,30).
What are the key properties of methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-cyclohexyl-2-[(2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl)amino]acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 129033271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).