(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

C39H41F2N5O5 — CID 175362740

IUPAC(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(NC(=O)C5CC6CCCC[C@@H]6N5C(=O)O)ccc3-4)cc2[nH]1
InChIInChI=1S/C39H41F2N5O5/c1-38(2,3)51-37(50)45-16-6-9-32(45)34-43-29-15-11-22(18-30(29)44-34)21-10-13-25-26-14-12-24(20-28(26)39(40,41)27(25)17-21)42-35(47)33-19-23-7-4-5-8-31(23)46(33)36(48)49/h10-15,17-18,20,23,31-33H,4-9,16,19H2,1-3H3,(H,42,47)(H,43,44)(H,48,49)/t23?,31-,32?,33?/m0/s1
InChIKeyRBYBAQOKHYVMBQ-DJAJWVFNSA-N
MW697.78 g/mol
LogP8.67
Rot. Bonds4

About (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (PubChem CID 175362740) has the molecular formula C39H41F2N5O5 and a molecular weight of 697.78 g/mol. Its IUPAC name is (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
PubChem CID175362740
Molecular FormulaC39H41F2N5O5
Molecular Weight697.78 g/mol
Exact Mass697.31
IUPAC Name(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(NC(=O)C5CC6CCCC[C@@H]6N5C(=O)O)ccc3-4)cc2[nH]1
InChIInChI=1S/C39H41F2N5O5/c1-38(2,3)51-37(50)45-16-6-9-32(45)34-43-29-15-11-22(18-30(29)44-34)21-10-13-25-26-14-12-24(20-28(26)39(40,41)27(25)17-21)42-35(47)33-19-23-7-4-5-8-31(23)46(33)36(48)49/h10-15,17-18,20,23,31-33H,4-9,16,19H2,1-3H3,(H,42,47)(H,43,44)(H,48,49)/t23?,31-,32?,33?/m0/s1
InChIKeyRBYBAQOKHYVMBQ-DJAJWVFNSA-N
XLogP8.67
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 122602666
tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 159438487
tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67682234
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129125863
(2S,3aS,7aS)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 129125978
tert-butyl (2S)-2-[5-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)-9,9,10,10-tetrafluorophenanthren-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 160574184
tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118569331
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The IUPAC name of (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (CID 175362740) is (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.
What is the SMILES notation for (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The canonical SMILES for (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(NC(=O)C5CC6CCCC[C@@H]6N5C(=O)O)ccc3-4)cc2[nH]1.
What is the InChIKey of (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The InChIKey is RBYBAQOKHYVMBQ-DJAJWVFNSA-N. The full InChI is InChI=1S/C39H41F2N5O5/c1-38(2,3)51-37(50)45-16-6-9-32(45)34-43-29-15-11-22(18-30(29)44-34)21-10-13-25-26-14-12-24(20-28(26)39(40,41)27(25)17-21)42-35(47)33-19-23-7-4-5-8-31(23)46(33)36(48)49/h10-15,17-18,20,23,31-33H,4-9,16,19H2,1-3H3,(H,42,47)(H,43,44)(H,48,49)/t23?,31-,32?,33?/m0/s1.
What are the key properties of (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
(7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid has a molecular weight of 697.78 g/mol, XLogP of 8.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[[9,9-difluoro-7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is sourced from PubChem (CID 175362740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).