methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate

C30H28F2N8O5 — CID 155214597

IUPACmethyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)O)c4ccccc43)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C30H28F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22,27,42H,11-13,33H2,1H3,(H,35,43)(H3,34,36,37)/t15-,22+,27?/m1/s1
InChIKeyBDAAHDAMOVGRGU-LENHPAFFSA-N
MW618.60 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate

methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 155214597) has the molecular formula C30H28F2N8O5 and a molecular weight of 618.60 g/mol. Its IUPAC name is methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
PubChem CID155214597
Molecular FormulaC30H28F2N8O5
Molecular Weight618.60 g/mol
Exact Mass618.22
IUPAC Namemethyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)O)c4ccccc43)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C30H28F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22,27,42H,11-13,33H2,1H3,(H,35,43)(H3,34,36,37)/t15-,22+,27?/m1/s1
InChIKeyBDAAHDAMOVGRGU-LENHPAFFSA-N
XLogP2.61
TPSA194.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate (CID 155214597) is methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)O)c4ccccc43)c2F)cc2[nH]c(N)nc12.
What is the InChIKey of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is BDAAHDAMOVGRGU-LENHPAFFSA-N. The full InChI is InChI=1S/C30H28F2N8O5/c1-45-29(44)18-9-14(10-20-25(18)37-30(34)36-20)16-6-4-7-19(24(16)32)35-28(43)22-11-15(31)12-39(22)23(41)13-40-21-8-3-2-5-17(21)26(38-40)27(33)42/h2-10,15,22,27,42H,11-13,33H2,1H3,(H,35,43)(H3,34,36,37)/t15-,22+,27?/m1/s1.
What are the key properties of methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate?
methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 618.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[3-[[(2S,4R)-1-[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 155214597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).