(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

C33H37F2N5O — CID 145305451

IUPAC(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
SMILESO=C(NC1C=CC2=C(C1)C(F)(F)C1C=C(c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)C=CC21)[C@@H]1CC2CCCC[C@@H]2N1
InChIInChI=1S/C33H37F2N5O/c34-33(35)24-14-18(19-8-12-27-29(15-19)40-31(39-27)28-6-3-13-36-28)7-10-22(24)23-11-9-21(17-25(23)33)37-32(41)30-16-20-4-1-2-5-26(20)38-30/h7-12,14-15,20-22,24,26,28,30,36,38H,1-6,13,16-17H2,(H,37,41)(H,39,40)/t20?,21?,22?,24?,26-,28-,30-/m0/s1
InChIKeyQECBTLCCOCYJOH-OYPRNALASA-N
MW557.69 g/mol
LogP5.48
Rot. Bonds4

About (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

(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 (PubChem CID 145305451) has the molecular formula C33H37F2N5O and a molecular weight of 557.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145305451
Molecular FormulaC33H37F2N5O
Molecular Weight557.69 g/mol
Exact Mass557.30
IUPAC Name(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
SMILESO=C(NC1C=CC2=C(C1)C(F)(F)C1C=C(c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)C=CC21)[C@@H]1CC2CCCC[C@@H]2N1
InChIInChI=1S/C33H37F2N5O/c34-33(35)24-14-18(19-8-12-27-29(15-19)40-31(39-27)28-6-3-13-36-28)7-10-22(24)23-11-9-21(17-25(23)33)37-32(41)30-16-20-4-1-2-5-26(20)38-30/h7-12,14-15,20-22,24,26,28,30,36,38H,1-6,13,16-17H2,(H,37,41)(H,39,40)/t20?,21?,22?,24?,26-,28-,30-/m0/s1
InChIKeyQECBTLCCOCYJOH-OYPRNALASA-N
XLogP5.48
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1C=CC2=C(C1)C(F)(F)C1C=C(c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)C=CC21)[C@@H]1CC2CCCC[C@@H]2N1.
What is the InChIKey of (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?
The InChIKey is QECBTLCCOCYJOH-OYPRNALASA-N. The full InChI is InChI=1S/C33H37F2N5O/c34-33(35)24-14-18(19-8-12-27-29(15-19)40-31(39-27)28-6-3-13-36-28)7-10-22(24)23-11-9-21(17-25(23)33)37-32(41)30-16-20-4-1-2-5-26(20)38-30/h7-12,14-15,20-22,24,26,28,30,36,38H,1-6,13,16-17H2,(H,37,41)(H,39,40)/t20?,21?,22?,24?,26-,28-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.69 g/mol, XLogP of 5.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145305451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).