(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

C33H37F2N3O — CID 162563247

IUPAC(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCC1CC23CCC(N(C)c4ccccn4)C1C21CCN(CC(F)(F)c2ccccc2)C3Cc2ccc(O)cc21
InChIInChI=1S/C33H37F2N3O/c1-22-20-31-14-13-27(37(2)29-10-6-7-16-36-29)30(22)32(31)15-17-38(21-33(34,35)24-8-4-3-5-9-24)28(31)18-23-11-12-25(39)19-26(23)32/h3-12,16,19,22,27-28,30,39H,13-15,17-18,20-21H2,1-2H3
InChIKeyIFPRKLYGKDLQJF-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.39
Rot. Bonds5

About (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol

(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (PubChem CID 162563247) has the molecular formula C33H37F2N3O and a molecular weight of 529.68 g/mol. Its IUPAC name is (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
PubChem CID162563247
Molecular FormulaC33H37F2N3O
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
SMILESCC1CC23CCC(N(C)c4ccccn4)C1C21CCN(CC(F)(F)c2ccccc2)C3Cc2ccc(O)cc21
InChIInChI=1S/C33H37F2N3O/c1-22-20-31-14-13-27(37(2)29-10-6-7-16-36-29)30(22)32(31)15-17-38(21-33(34,35)24-8-4-3-5-9-24)28(31)18-23-11-12-25(39)19-26(23)32/h3-12,16,19,22,27-28,30,39H,13-15,17-18,20-21H2,1-2H3
InChIKeyIFPRKLYGKDLQJF-UHFFFAOYSA-N
XLogP6.39
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

N-[(18S)-17-(cyclopropylmethyl)-4-hydroxy-18-methyl-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-hydroxy-N-methylpyridin-1-ium-3-carboxamide
CID 170255034
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
(3S)-20-(cyclopropylmethyl)-5-(5-methoxypyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435193
(3S)-5-(4,6-dimethylpyrimidin-2-yl)-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435149
(1R,2S,3S,6S,9S,10R)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 71528854
5-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-1H-pyrazin-2-one
CID 122550923
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 90384499
1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
CID 89435315
[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267
N-[17-(3-fluoropropyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]benzamide
CID 126694555
N-[17-(cyclopropylmethyl)-4-hydroxy-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-1-ethyl-N-methyl-6-oxopyridine-2-carboxamide
CID 134414927
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;hydrochloride
CID 169430252

Frequently Asked Questions

What is the IUPAC name of (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol (CID 162563247) is (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is CC1CC23CCC(N(C)c4ccccn4)C1C21CCN(CC(F)(F)c2ccccc2)C3Cc2ccc(O)cc21.
What is the InChIKey of (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
The InChIKey is IFPRKLYGKDLQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O/c1-22-20-31-14-13-27(37(2)29-10-6-7-16-36-29)30(22)32(31)15-17-38(21-33(34,35)24-8-4-3-5-9-24)28(31)18-23-11-12-25(39)19-26(23)32/h3-12,16,19,22,27-28,30,39H,13-15,17-18,20-21H2,1-2H3.
What are the key properties of (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol?
(18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol has a molecular weight of 529.68 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-17-(2,2-difluoro-2-phenylethyl)-18-methyl-13-[methyl(pyridin-2-yl)amino]-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 162563247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).