2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide

C26H30FN5O — CID 118274093

IUPAC2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
SMILESCC[C@H]1C(C2=CCN(CC(=O)N(C)C)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C26H30FN5O/c1-5-22-25(16-8-10-32(11-9-16)15-23(33)30(2)3)26-20(14-31(22)4)19-13-18(27)12-17-6-7-21(24(17)19)28-29-26/h6-8,12-14,22,29H,5,9-11,15H2,1-4H3/t22-/m0/s1
InChIKeyQXLMAJIHURRBSD-QFIPXVFZSA-N
MW447.56 g/mol
LogP3.20
Rot. Bonds4

About 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide

2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 118274093) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID118274093
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
SMILESCC[C@H]1C(C2=CCN(CC(=O)N(C)C)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C
InChIInChI=1S/C26H30FN5O/c1-5-22-25(16-8-10-32(11-9-16)15-23(33)30(2)3)26-20(14-31(22)4)19-13-18(27)12-17-6-7-21(24(17)19)28-29-26/h6-8,12-14,22,29H,5,9-11,15H2,1-4H3/t22-/m0/s1
InChIKeyQXLMAJIHURRBSD-QFIPXVFZSA-N
XLogP3.20
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N,N-dimethylacetamide
CID 118274081
2-[4-(12,15-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 118274089
2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 118274097
2-[4-(12,15-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 118274106
2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid
CID 118274107
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 118274111
[4-(10-fluoro-7-methyl-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulen-5-yl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]acetic acid
CID 118274123
1,10-difluoro-7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274132
(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
2-[4-(1,10-difluoro-7-methyl-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulen-5-yl)-3,6-dihydropyridin-1(2H)-yl]-N,N-dimethylacetamide
CID 118274142
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
CID 118274144
2-[4-(12,15-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 118274164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide (CID 118274093) is 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide is CC[C@H]1C(C2=CCN(CC(=O)N(C)C)CC2)=C2NN=C3C=Cc4cc(F)cc(c43)C2=CN1C.
What is the InChIKey of 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is QXLMAJIHURRBSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-5-22-25(16-8-10-32(11-9-16)15-23(33)30(2)3)26-20(14-31(22)4)19-13-18(27)12-17-6-7-21(24(17)19)28-29-26/h6-8,12-14,22,29H,5,9-11,15H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 447.56 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-5-ethyl-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).