[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

C25H31BF2N2O3S — CID 143681779

IUPAC[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCc1cnc(NC(=O)CCC2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(B(O)O)cc5CCC4[C@H]23)s1
InChIInChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-21(31)8-4-16-12-25(27,28)24(2)10-9-19-18-7-5-17(26(32)33)11-15(18)3-6-20(19)22(16)24/h5,7,11,13,16,19-20,22,32-33H,3-4,6,8-10,12H2,1-2H3,(H,29,30,31)/t16?,19-,20?,22+,24+/m1/s1
InChIKeyZBAMVIRSRFITJK-KQOBYEJASA-N
MW488.41 g/mol
LogP4.27
Rot. Bonds5

About [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 143681779) has the molecular formula C25H31BF2N2O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

Compound Name[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID143681779
Molecular FormulaC25H31BF2N2O3S
Molecular Weight488.41 g/mol
Exact Mass488.21
IUPAC Name[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCc1cnc(NC(=O)CCC2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(B(O)O)cc5CCC4[C@H]23)s1
InChIInChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-21(31)8-4-16-12-25(27,28)24(2)10-9-19-18-7-5-17(26(32)33)11-15(18)3-6-20(19)22(16)24/h5,7,11,13,16,19-20,22,32-33H,3-4,6,8-10,12H2,1-2H3,(H,29,30,31)/t16?,19-,20?,22+,24+/m1/s1
InChIKeyZBAMVIRSRFITJK-KQOBYEJASA-N
XLogP4.27
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid with MolForge

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Related Compounds

3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 15950193
3-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123790319
[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 153320735
3-[(13S,15R,17R)-17-(2H-azirin-2-ylmethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765134
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806210
4-[[(13S,15R,17S)-3,17-dihydroxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 153320729
3-[3,17-dihydroxy-17-(2-iminoethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123477663
[(13S,15R,17S)-17-hydroxy-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 153320733
[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68807006
[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805907
[(8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 59822063
3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055656

Frequently Asked Questions

What is the IUPAC name of [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The IUPAC name of [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 143681779) is [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.
What is the SMILES notation for [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The canonical SMILES for [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is Cc1cnc(NC(=O)CCC2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(B(O)O)cc5CCC4[C@H]23)s1.
What is the InChIKey of [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is ZBAMVIRSRFITJK-KQOBYEJASA-N. The full InChI is InChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-21(31)8-4-16-12-25(27,28)24(2)10-9-19-18-7-5-17(26(32)33)11-15(18)3-6-20(19)22(16)24/h5,7,11,13,16,19-20,22,32-33H,3-4,6,8-10,12H2,1-2H3,(H,29,30,31)/t16?,19-,20?,22+,24+/m1/s1.
What are the key properties of [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 488.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S,14S)-17,17-difluoro-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 143681779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).