[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone

C28H25FN6O — CID 46917908

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)cc2)C1
InChIInChI=1S/C28H25FN6O/c1-34(2)20-9-11-35(16-20)28(36)18-7-5-17(6-8-18)25-22(29)14-32-27-26(25)21-12-23(31-15-24(21)33-27)19-4-3-10-30-13-19/h3-8,10,12-15,20H,9,11,16H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyZFAKTVODPRRJLG-FQEVSTJZSA-N
MW480.55 g/mol
LogP4.76
Rot. Bonds4

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone (PubChem CID 46917908) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
PubChem CID46917908
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)cc2)C1
InChIInChI=1S/C28H25FN6O/c1-34(2)20-9-11-35(16-20)28(36)18-7-5-17(6-8-18)25-22(29)14-32-27-26(25)21-12-23(31-15-24(21)33-27)19-4-3-10-30-13-19/h3-8,10,12-15,20H,9,11,16H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyZFAKTVODPRRJLG-FQEVSTJZSA-N
XLogP4.76
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone (CID 46917908) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)cc2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone?
The InChIKey is ZFAKTVODPRRJLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-34(2)20-9-11-35(16-20)28(36)18-7-5-17(6-8-18)25-22(29)14-32-27-26(25)21-12-23(31-15-24(21)33-27)19-4-3-10-30-13-19/h3-8,10,12-15,20H,9,11,16H2,1-2H3,(H,32,33)/t20-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone has a molecular weight of 480.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone is sourced from PubChem (CID 46917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).