[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 91413792

IUPAC[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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)CCc2cc3c(cc2B(O)O)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC3(F)F)s1
InChIInChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-22(31)6-4-16-11-19-15(12-21(16)26(32)33)3-5-18-17(19)7-9-24(2)20(18)8-10-25(24,27)28/h11-13,17-18,20,32-33H,3-10H2,1-2H3,(H,29,30,31)/t17-,18+,20-,24-/m0/s1
InChIKeyVTRBYPYVKDXMQT-KBVWPGPTSA-N
MW488.41 g/mol
LogP4.19
Rot. Bonds5

About [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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

[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 91413792) has the molecular formula C25H31BF2N2O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 CID91413792
Molecular FormulaC25H31BF2N2O3S
Molecular Weight488.41 g/mol
Exact Mass488.21
IUPAC Name[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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)CCc2cc3c(cc2B(O)O)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC3(F)F)s1
InChIInChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-22(31)6-4-16-11-19-15(12-21(16)26(32)33)3-5-18-17(19)7-9-24(2)20(18)8-10-25(24,27)28/h11-13,17-18,20,32-33H,3-10H2,1-2H3,(H,29,30,31)/t17-,18+,20-,24-/m0/s1
InChIKeyVTRBYPYVKDXMQT-KBVWPGPTSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 91413792) is [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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)CCc2cc3c(cc2B(O)O)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CCC3(F)F)s1.
What is the InChIKey of [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 VTRBYPYVKDXMQT-KBVWPGPTSA-N. The full InChI is InChI=1S/C25H31BF2N2O3S/c1-14-13-29-23(34-14)30-22(31)6-4-16-11-19-15(12-21(16)26(32)33)3-5-18-17(19)7-9-24(2)20(18)8-10-25(24,27)28/h11-13,17-18,20,32-33H,3-10H2,1-2H3,(H,29,30,31)/t17-,18+,20-,24-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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?
[(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-17,17-difluoro-13-methyl-2-[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 91413792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).