3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate

C48H51FN12O6 — CID 159448360

IUPAC3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCOC(=O)c3cc(C)nn3CC)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cc(F)c(-c3cc(C)nn3CC)nc21
InChIInChI=1S/C48H51FN12O6/c1-7-59-37(19-27(4)54-59)40(62)26-42-52-35-23-31(46(51)64)24-41(66-17-12-18-67-48(65)39-21-29(6)56-61(39)9-3)44(35)58(42)16-11-10-15-57-36-14-13-30(45(50)63)22-32(36)33-25-34(49)43(53-47(33)57)38-20-28(5)55-60(38)8-2/h10-11,13-14,19-25H,7-9,12,15-18,26H2,1-6H3,(H2,50,63)(H2,51,64)/b11-10+
InChIKeyLTAXUVVITJQVNC-ZHACJKMWSA-N
MW911.01 g/mol
LogP6.43
Rot. Bonds19

About 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate

3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate (PubChem CID 159448360) has the molecular formula C48H51FN12O6 and a molecular weight of 911.01 g/mol. Its IUPAC name is 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate
PubChem CID159448360
Molecular FormulaC48H51FN12O6
Molecular Weight911.01 g/mol
Exact Mass910.40
IUPAC Name3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCOC(=O)c3cc(C)nn3CC)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cc(F)c(-c3cc(C)nn3CC)nc21
InChIInChI=1S/C48H51FN12O6/c1-7-59-37(19-27(4)54-59)40(62)26-42-52-35-23-31(46(51)64)24-41(66-17-12-18-67-48(65)39-21-29(6)56-61(39)9-3)44(35)58(42)16-11-10-15-57-36-14-13-30(45(50)63)22-32(36)33-25-34(49)43(53-47(33)57)38-20-28(5)55-60(38)8-2/h10-11,13-14,19-25H,7-9,12,15-18,26H2,1-6H3,(H2,50,63)(H2,51,64)/b11-10+
InChIKeyLTAXUVVITJQVNC-ZHACJKMWSA-N
XLogP6.43
TPSA227.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.01
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate (CID 159448360) is 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCCOC(=O)c3cc(C)nn3CC)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cc(F)c(-c3cc(C)nn3CC)nc21.
What is the InChIKey of 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate?
The InChIKey is LTAXUVVITJQVNC-ZHACJKMWSA-N. The full InChI is InChI=1S/C48H51FN12O6/c1-7-59-37(19-27(4)54-59)40(62)26-42-52-35-23-31(46(51)64)24-41(66-17-12-18-67-48(65)39-21-29(6)56-61(39)9-3)44(35)58(42)16-11-10-15-57-36-14-13-30(45(50)63)22-32(36)33-25-34(49)43(53-47(33)57)38-20-28(5)55-60(38)8-2/h10-11,13-14,19-25H,7-9,12,15-18,26H2,1-6H3,(H2,50,63)(H2,51,64)/b11-10+.
What are the key properties of 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate?
3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate has a molecular weight of 911.01 g/mol, XLogP of 6.43, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoropyrido[2,3-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropyl 2-ethyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 159448360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).