(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

C23H23FN8O — CID 118003012

IUPAC(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N2CCCC2)=N/c2ccc(F)cc21
InChIInChI=1S/C23H23FN8O/c1-13-15-9-14(24)5-6-16(15)28-20(32-7-3-4-8-32)10-17-21(19(11-25)31(2)30-17)18-12-27-22(26)23(29-18)33-13/h5-6,9,12-13H,3-4,7-8,10H2,1-2H3,(H2,26,27)/b28-20-/t13-/m1/s1
InChIKeyIUPGXWQQKBRGHB-CGEHHYOQSA-N
MW446.49 g/mol
LogP3.29
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (PubChem CID 118003012) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
PubChem CID118003012
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N2CCCC2)=N/c2ccc(F)cc21
InChIInChI=1S/C23H23FN8O/c1-13-15-9-14(24)5-6-16(15)28-20(32-7-3-4-8-32)10-17-21(19(11-25)31(2)30-17)18-12-27-22(26)23(29-18)33-13/h5-6,9,12-13H,3-4,7-8,10H2,1-2H3,(H2,26,27)/b28-20-/t13-/m1/s1
InChIKeyIUPGXWQQKBRGHB-CGEHHYOQSA-N
XLogP3.29
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile with MolForge

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Related Compounds

3-[(1r)-1-[5-Fluoranyl-2-(1,2,3-Triazol-2-Yl)phenyl]ethoxy]-5-(3-Methyl-1h-Pyrazol-4-Yl)pyridin-2-Amine
CID 67462112
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
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CID 76311144
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 67467673
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CID 76318349
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CID 54588445
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[3-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 54588488
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
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5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]pyridin-2-amine
CID 67467291
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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (CID 118003012) is (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)C/C(N2CCCC2)=N/c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The InChIKey is IUPGXWQQKBRGHB-CGEHHYOQSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-13-15-9-14(24)5-6-16(15)28-20(32-7-3-4-8-32)10-17-21(19(11-25)31(2)30-17)18-12-27-22(26)23(29-18)33-13/h5-6,9,12-13H,3-4,7-8,10H2,1-2H3,(H2,26,27)/b28-20-/t13-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile has a molecular weight of 446.49 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-4,16-dimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is sourced from PubChem (CID 118003012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).