(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione

C29H29F2N5O3 — CID 58286431

IUPAC(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione
SMILESCC(C)C[C@H](CC(=O)c1cc2cc(F)cc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29F2N5O3/c1-15(2)7-17(10-25(37)24-9-16-8-18(30)11-21(31)26(16)32-24)28(38)35-13-20-12-19(35)14-36(20)29(39)27-33-22-5-3-4-6-23(22)34-27/h3-6,8-9,11,15,17,19-20,32H,7,10,12-14H2,1-2H3,(H,33,34)/t17-,19+,20+/m1/s1
InChIKeyKWKOWPPAQDKECG-HOJAQTOUSA-N
MW533.58 g/mol
LogP4.68
Rot. Bonds7

About (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione

(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione (PubChem CID 58286431) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione
PubChem CID58286431
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione
SMILESCC(C)C[C@H](CC(=O)c1cc2cc(F)cc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H29F2N5O3/c1-15(2)7-17(10-25(37)24-9-16-8-18(30)11-21(31)26(16)32-24)28(38)35-13-20-12-19(35)14-36(20)29(39)27-33-22-5-3-4-6-23(22)34-27/h3-6,8-9,11,15,17,19-20,32H,7,10,12-14H2,1-2H3,(H,33,34)/t17-,19+,20+/m1/s1
InChIKeyKWKOWPPAQDKECG-HOJAQTOUSA-N
XLogP4.68
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione with MolForge

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Related Compounds

5-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide
CID 16739265
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-[(3R)-1-[(5-bromo-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
CID 24776355
2-ethyl-1-[(3R)-1-[(5-ethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776357
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507916
2-ethyl-1-[(3R)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776353
1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
CID 24776354
3-isoquinolyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
CID 10260634
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
CID 155552685
methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
CID 155565985

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione (CID 58286431) is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione.
What is the SMILES notation for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The canonical SMILES for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione is CC(C)C[C@H](CC(=O)c1cc2cc(F)cc(F)c2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The InChIKey is KWKOWPPAQDKECG-HOJAQTOUSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-15(2)7-17(10-25(37)24-9-16-8-18(30)11-21(31)26(16)32-24)28(38)35-13-20-12-19(35)14-36(20)29(39)27-33-22-5-3-4-6-23(22)34-27/h3-6,8-9,11,15,17,19-20,32H,7,10,12-14H2,1-2H3,(H,33,34)/t17-,19+,20+/m1/s1.
What are the key properties of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione has a molecular weight of 533.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(5,7-difluoro-1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione is sourced from PubChem (CID 58286431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).