(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

C23H23F2N5O — CID 123459352

IUPAC(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
SMILESCN(C)C(CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1
InChIInChI=1S/C23H23F2N5O/c1-29(2)20(13-4-3-7-26-11-13)12-27-23(31)21-17-9-14-8-16(14)22(17)30(28-21)19-6-5-15(24)10-18(19)25/h3-7,10-11,14,16,20H,8-9,12H2,1-2H3,(H,27,31)/t14-,16-,20?/m1/s1
InChIKeySKPMAFLQFVRYIL-BISUUYRGSA-N
MW423.47 g/mol
LogP3.24
Rot. Bonds6

About (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

(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 (PubChem CID 123459352) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123459352
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(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
SMILESCN(C)C(CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1
InChIInChI=1S/C23H23F2N5O/c1-29(2)20(13-4-3-7-26-11-13)12-27-23(31)21-17-9-14-8-16(14)22(17)30(28-21)19-6-5-15(24)10-18(19)25/h3-7,10-11,14,16,20H,8-9,12H2,1-2H3,(H,27,31)/t14-,16-,20?/m1/s1
InChIKeySKPMAFLQFVRYIL-BISUUYRGSA-N
XLogP3.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 123227196
(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
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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
(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
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(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
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CID 123294108
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CID 123882049
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(2S,4S)-9-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
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N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55689902

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(CNC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1.
What is the InChIKey of (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?
The InChIKey is SKPMAFLQFVRYIL-BISUUYRGSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-29(2)20(13-4-3-7-26-11-13)12-27-23(31)21-17-9-14-8-16(14)22(17)30(28-21)19-6-5-15(24)10-18(19)25/h3-7,10-11,14,16,20H,8-9,12H2,1-2H3,(H,27,31)/t14-,16-,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123459352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).