(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane

C48H63BrF2N12O3Sn — CID 163644097

IUPAC(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane
SMILESC.C.C[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4ccc(F)c([Sn](C)(C)C)c4)nc23)C1.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C22H24FN6O.C21H22BrFN6O2.2CH4.3CH3.Sn/c1-15-8-11-27(14-15)22(30)25-18-13-24-29-12-9-20(26-21(18)29)28-10-2-3-19(28)16-4-6-17(23)7-5-16;22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;;;;;;/h4-6,9,12-13,15,19H,2-3,8,10-11,14H2,1H3,(H,25,30);3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);2*1H4;3*1H3;/t15-,19+;14-,18+;;;;;;/m00....../s1
InChIKeyIGTKWBQSFDCIDZ-WUIMJWSRSA-N
MW1092.72 g/mol
LogP9.47
Rot. Bonds7

About (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane

(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane (PubChem CID 163644097) has the molecular formula C48H63BrF2N12O3Sn and a molecular weight of 1092.72 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane
PubChem CID163644097
Molecular FormulaC48H63BrF2N12O3Sn
Molecular Weight1092.72 g/mol
Exact Mass1092.33
IUPAC Name(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane
SMILESC.C.C[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4ccc(F)c([Sn](C)(C)C)c4)nc23)C1.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C22H24FN6O.C21H22BrFN6O2.2CH4.3CH3.Sn/c1-15-8-11-27(14-15)22(30)25-18-13-24-29-12-9-20(26-21(18)29)28-10-2-3-19(28)16-4-6-17(23)7-5-16;22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;;;;;;/h4-6,9,12-13,15,19H,2-3,8,10-11,14H2,1H3,(H,25,30);3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);2*1H4;3*1H3;/t15-,19+;14-,18+;;;;;;/m00....../s1
InChIKeyIGTKWBQSFDCIDZ-WUIMJWSRSA-N
XLogP9.47
TPSA151.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.72
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane with MolForge

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Related Compounds

CID 46188928
CID 46188928
CID 121333495
CID 121333495
CID 121333500
CID 121333500
CID 58386288
CID 58386288
CID 156148740
CID 156148740
CID 67330092
CID 67330092
CID 46188929
CID 46188929
CID 58386263
CID 58386263
CID 58386319
CID 58386319
CID 129214651
CID 129214651
CID 67329501
CID 67329501
CID 67329870
CID 67329870

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane?
The IUPAC name of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane (CID 163644097) is (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane?
The canonical SMILES for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane is C.C.C[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4ccc(F)c([Sn](C)(C)C)c4)nc23)C1.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane?
The InChIKey is IGTKWBQSFDCIDZ-WUIMJWSRSA-N. The full InChI is InChI=1S/C22H24FN6O.C21H22BrFN6O2.2CH4.3CH3.Sn/c1-15-8-11-27(14-15)22(30)25-18-13-24-29-12-9-20(26-21(18)29)28-10-2-3-19(28)16-4-6-17(23)7-5-16;22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;;;;;;/h4-6,9,12-13,15,19H,2-3,8,10-11,14H2,1H3,(H,25,30);3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);2*1H4;3*1H3;/t15-,19+;14-,18+;;;;;;/m00....../s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane?
(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane has a molecular weight of 1092.72 g/mol, XLogP of 9.47, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;methane is sourced from PubChem (CID 163644097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).