(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C21H24F2N4O — CID 123294108

IUPAC(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C21H24F2N4O/c1-2-26-7-3-4-14(26)11-24-21(28)19-16-9-12-8-15(12)20(16)27(25-19)18-6-5-13(22)10-17(18)23/h5-6,10,12,14-15H,2-4,7-9,11H2,1H3,(H,24,28)/t12-,14+,15-/m0/s1
InChIKeyBBAGUCMTGPTFQO-CFVMTHIKSA-N
MW386.45 g/mol
LogP3.02
Rot. Bonds5

About (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123294108) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123294108
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C21H24F2N4O/c1-2-26-7-3-4-14(26)11-24-21(28)19-16-9-12-8-15(12)20(16)27(25-19)18-6-5-13(22)10-17(18)23/h5-6,10,12,14-15H,2-4,7-9,11H2,1H3,(H,24,28)/t12-,14+,15-/m0/s1
InChIKeyBBAGUCMTGPTFQO-CFVMTHIKSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720568
(2R,4R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123352737
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-[(dimethylamino)methyl]cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 86669674
(2S,4S)-9-(2,4-difluorophenyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123673400
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123684385
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-pyridin-4-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123593935
(2R,4R)-9-(2,4-difluorophenyl)-N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123459352
2-(2,4-difluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 4625886
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123882049
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1S)-1-pyridin-2-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123418207

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123294108) is (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is BBAGUCMTGPTFQO-CFVMTHIKSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-2-26-7-3-4-14(26)11-24-21(28)19-16-9-12-8-15(12)20(16)27(25-19)18-6-5-13(22)10-17(18)23/h5-6,10,12,14-15H,2-4,7-9,11H2,1H3,(H,24,28)/t12-,14+,15-/m0/s1.
What are the key properties of (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(2,4-difluorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).