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Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate

C23H31N7O5 — CID 155516551

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cnc2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N7O5/c1-7-30-17(11-14(2)28-30)19(31)27-21-26-16-12-15(20(32)34-6)13-25-18(16)29(21)10-8-9-24-22(33)35-23(3,4)5/h11-13H,7-10H2,1-6H3,(H,24,33)(H,26,27,31)
InChIKeyINNWOTPXYVRTNS-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.91
Rot. Bonds8

About Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate

Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 155516551) has the molecular formula C23H31N7O5 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound NameMethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate
PubChem CID155516551
Molecular FormulaC23H31N7O5
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Namemethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cnc2n1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N7O5/c1-7-30-17(11-14(2)28-30)19(31)27-21-26-16-12-15(20(32)34-6)13-25-18(16)29(21)10-8-9-24-22(33)35-23(3,4)5/h11-13H,7-10H2,1-6H3,(H,24,33)(H,26,27,31)
InChIKeyINNWOTPXYVRTNS-UHFFFAOYSA-N
XLogP2.91
TPSA142.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate (CID 155516551) is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cnc2n1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is INNWOTPXYVRTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O5/c1-7-30-17(11-14(2)28-30)19(31)27-21-26-16-12-15(20(32)34-6)13-25-18(16)29(21)10-8-9-24-22(33)35-23(3,4)5/h11-13H,7-10H2,1-6H3,(H,24,33)(H,26,27,31).
What are the key properties of Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate?
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 485.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 155516551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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