(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

C21H18F2N4O — CID 123418207

IUPAC(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
SMILESC[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21)c1ccccn1
InChIInChI=1S/C21H18F2N4O/c1-11(17-4-2-3-7-24-17)25-21(28)19-15-9-12-8-14(12)20(15)27(26-19)18-6-5-13(22)10-16(18)23/h2-7,10-12,14H,8-9H2,1H3,(H,25,28)/t11-,12-,14-/m0/s1
InChIKeyXPYMKYCEATYVGT-OBJOEFQTSA-N
MW380.40 g/mol
LogP3.70
Rot. Bonds4

About (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

(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 (PubChem CID 123418207) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123418207
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(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
SMILESC[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21)c1ccccn1
InChIInChI=1S/C21H18F2N4O/c1-11(17-4-2-3-7-24-17)25-21(28)19-15-9-12-8-14(12)20(15)27(26-19)18-6-5-13(22)10-16(18)23/h2-7,10-12,14H,8-9H2,1H3,(H,25,28)/t11-,12-,14-/m0/s1
InChIKeyXPYMKYCEATYVGT-OBJOEFQTSA-N
XLogP3.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-hydroxy-2-phenylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123227196
(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
(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
(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)-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
(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123570211
(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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123294108
(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-[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123692026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21)c1ccccn1.
What is the InChIKey of (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?
The InChIKey is XPYMKYCEATYVGT-OBJOEFQTSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-11(17-4-2-3-7-24-17)25-21(28)19-15-9-12-8-14(12)20(15)27(26-19)18-6-5-13(22)10-16(18)23/h2-7,10-12,14H,8-9H2,1H3,(H,25,28)/t11-,12-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.40 g/mol, XLogP of 3.70, 4 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-[(1S)-1-pyridin-2-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123418207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).