(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

C37H39F2N5O — CID 129125978

IUPAC(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
SMILESO=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)ccc1-2)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C37H39F2N5O/c38-37(39)27-15-20(21-10-14-31-32(16-21)44-35(43-31)33-17-22-5-1-3-7-29(22)41-33)9-12-25(27)26-13-11-24(19-28(26)37)40-36(45)34-18-23-6-2-4-8-30(23)42-34/h9-16,19,22-23,29-30,33-34,41-42H,1-8,17-18H2,(H,40,45)(H,43,44)/t22?,23-,29?,30-,33-,34-/m0/s1
InChIKeyMVNQTTGOCOQQRO-DHKLACKLSA-N
MW607.75 g/mol
LogP7.80
Rot. Bonds4

About (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

(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 (PubChem CID 129125978) has the molecular formula C37H39F2N5O and a molecular weight of 607.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129125978
Molecular FormulaC37H39F2N5O
Molecular Weight607.75 g/mol
Exact Mass607.31
IUPAC Name(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
SMILESO=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)ccc1-2)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C37H39F2N5O/c38-37(39)27-15-20(21-10-14-31-32(16-21)44-35(43-31)33-17-22-5-1-3-7-29(22)41-33)9-12-25(27)26-13-11-24(19-28(26)37)40-36(45)34-18-23-6-2-4-8-30(23)42-34/h9-16,19,22-23,29-30,33-34,41-42H,1-8,17-18H2,(H,40,45)(H,43,44)/t22?,23-,29?,30-,33-,34-/m0/s1
InChIKeyMVNQTTGOCOQQRO-DHKLACKLSA-N
XLogP7.80
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(1R,3S,7R)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]-2-azabicyclo[5.4.1]dodecane-3-carboxamide
CID 145305435
N-[9,9-difluoro-7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)fluoren-2-yl]formamide
CID 129125929
(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
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,6-difluoro-1H-benzimidazole
CID 43470893
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
N-(1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795576
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119342235
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
(2S,7aS)-N-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 145305451
N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119326437
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc4nc([C@@H]5CC6CCCCC6N5)[nH]c4c3)ccc1-2)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (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?
The InChIKey is MVNQTTGOCOQQRO-DHKLACKLSA-N. The full InChI is InChI=1S/C37H39F2N5O/c38-37(39)27-15-20(21-10-14-31-32(16-21)44-35(43-31)33-17-22-5-1-3-7-29(22)41-33)9-12-25(27)26-13-11-24(19-28(26)37)40-36(45)34-18-23-6-2-4-8-30(23)42-34/h9-16,19,22-23,29-30,33-34,41-42H,1-8,17-18H2,(H,40,45)(H,43,44)/t22?,23-,29?,30-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.75 g/mol, XLogP of 7.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129125978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).