methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate

C34H33FN6O4 — CID 135329444

IUPACmethyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(NC(=O)OCc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C34H33FN6O4/c1-20-14-23(16-24(35)15-20)26-18-37-31(36)29(32-39-27-9-8-22(33(42)44-2)17-28(27)40-32)30(26)41-12-10-25(11-13-41)38-34(43)45-19-21-6-4-3-5-7-21/h3-9,14-18,25H,10-13,19H2,1-2H3,(H2,36,37)(H,38,43)(H,39,40)
InChIKeyZRKQOYVKTNYGTF-UHFFFAOYSA-N
MW608.67 g/mol
LogP6.00
Rot. Bonds7

About methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate

methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate (PubChem CID 135329444) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
PubChem CID135329444
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Namemethyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(NC(=O)OCc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C34H33FN6O4/c1-20-14-23(16-24(35)15-20)26-18-37-31(36)29(32-39-27-9-8-22(33(42)44-2)17-28(27)40-32)30(26)41-12-10-25(11-13-41)38-34(43)45-19-21-6-4-3-5-7-21/h3-9,14-18,25H,10-13,19H2,1-2H3,(H2,36,37)(H,38,43)(H,39,40)
InChIKeyZRKQOYVKTNYGTF-UHFFFAOYSA-N
XLogP6.00
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate (CID 135329444) is methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(NC(=O)OCc4ccccc4)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is ZRKQOYVKTNYGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-20-14-23(16-24(35)15-20)26-18-37-31(36)29(32-39-27-9-8-22(33(42)44-2)17-28(27)40-32)30(26)41-12-10-25(11-13-41)38-34(43)45-19-21-6-4-3-5-7-21/h3-9,14-18,25H,10-13,19H2,1-2H3,(H2,36,37)(H,38,43)(H,39,40).
What are the key properties of methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 608.67 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 135329444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).