[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

C39H45FN8O5 — CID 146349737

IUPAC[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)O)C2)cc2nc(-c3cc4cccc(C5CCN(C(C)=O)CC5)c4n3CC3CC3)n(Cc3cnn(C)c3)c12
InChIInChI=1S/C39H45FN8O5/c1-23(49)45-11-9-26(10-12-45)31-6-4-5-27-14-33(47(35(27)31)19-24-7-8-24)37-43-32-13-28(38(50)46-21-29(40)16-30(22-46)42-39(51)52)15-34(53-3)36(32)48(37)20-25-17-41-44(2)18-25/h4-6,13-15,17-18,24,26,29-30,42H,7-12,16,19-22H2,1-3H3,(H,51,52)/t29-,30-/m1/s1
InChIKeyVYOZKBNOWURUPD-LOYHVIPDSA-N
MW724.84 g/mol
LogP5.40
Rot. Bonds9

About [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (PubChem CID 146349737) has the molecular formula C39H45FN8O5 and a molecular weight of 724.84 g/mol. Its IUPAC name is [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
PubChem CID146349737
Molecular FormulaC39H45FN8O5
Molecular Weight724.84 g/mol
Exact Mass724.35
IUPAC Name[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)O)C2)cc2nc(-c3cc4cccc(C5CCN(C(C)=O)CC5)c4n3CC3CC3)n(Cc3cnn(C)c3)c12
InChIInChI=1S/C39H45FN8O5/c1-23(49)45-11-9-26(10-12-45)31-6-4-5-27-14-33(47(35(27)31)19-24-7-8-24)37-43-32-13-28(38(50)46-21-29(40)16-30(22-46)42-39(51)52)15-34(53-3)36(32)48(37)20-25-17-41-44(2)18-25/h4-6,13-15,17-18,24,26,29-30,42H,7-12,16,19-22H2,1-3H3,(H,51,52)/t29-,30-/m1/s1
InChIKeyVYOZKBNOWURUPD-LOYHVIPDSA-N
XLogP5.40
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (CID 146349737) is [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is COc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)O)C2)cc2nc(-c3cc4cccc(C5CCN(C(C)=O)CC5)c4n3CC3CC3)n(Cc3cnn(C)c3)c12.
What is the InChIKey of [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The InChIKey is VYOZKBNOWURUPD-LOYHVIPDSA-N. The full InChI is InChI=1S/C39H45FN8O5/c1-23(49)45-11-9-26(10-12-45)31-6-4-5-27-14-33(47(35(27)31)19-24-7-8-24)37-43-32-13-28(38(50)46-21-29(40)16-30(22-46)42-39(51)52)15-34(53-3)36(32)48(37)20-25-17-41-44(2)18-25/h4-6,13-15,17-18,24,26,29-30,42H,7-12,16,19-22H2,1-3H3,(H,51,52)/t29-,30-/m1/s1.
What are the key properties of [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
[(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid has a molecular weight of 724.84 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is sourced from PubChem (CID 146349737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).