(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

C23H28F2N4O2 — CID 123881613

IUPAC(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
SMILESCC(C)CN1CCC(CO)(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)C1
InChIInChI=1S/C23H28F2N4O2/c1-13(2)10-28-6-5-23(11-28,12-30)26-22(31)20-17-8-14-7-16(14)21(17)29(27-20)19-4-3-15(24)9-18(19)25/h3-4,9,13-14,16,30H,5-8,10-12H2,1-2H3,(H,26,31)/t14-,16-,23?/m0/s1
InChIKeyMGHAYPYCFDGWEZ-PHNHHMOFSA-N
MW430.50 g/mol
LogP2.63
Rot. Bonds6

About (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

(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 (PubChem CID 123881613) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123881613
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name(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
SMILESCC(C)CN1CCC(CO)(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)C1
InChIInChI=1S/C23H28F2N4O2/c1-13(2)10-28-6-5-23(11-28,12-30)26-22(31)20-17-8-14-7-16(14)21(17)29(27-20)19-4-3-15(24)9-18(19)25/h3-4,9,13-14,16,30H,5-8,10-12H2,1-2H3,(H,26,31)/t14-,16-,23?/m0/s1
InChIKeyMGHAYPYCFDGWEZ-PHNHHMOFSA-N
XLogP2.63
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tedalinab
CID 67029278
(1aR,5aR)-2-(2,4-difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic acid (1-hydroxymethyl-cyclopentyl)-amide
CID 86669673
(1aR,5aR)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (1-Methyl-1-phenyl-ethyl)-amide
CID 86688562
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720570
(2R,4R)-9-(2,5-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720578
(1aR,5aR)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (2-Hydroxy-1,1-dimethyl-ethyl)-amide
CID 50915132
(2S,4S)-N-tert-butyl-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 68182311
(2R,4R)-N-tert-butyl-9-(2,4-difluorophenyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 68182368
(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 86669645
(1aS,5aS)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (1-Hydroxymethyl-cyclopropyl)-amide
CID 86688563
(1aS,5aS)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (Tetrahydro-pyran-4-ylmethyl)-amide
CID 86688570
(2R,4R)-9-(2,4-difluorophenyl)-N-(1-phenylcyclopropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 123881613) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1CCC(CO)(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@@H]2C[C@H]32)C1.
What is the InChIKey of (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?
The InChIKey is MGHAYPYCFDGWEZ-PHNHHMOFSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-13(2)10-28-6-5-23(11-28,12-30)26-22(31)20-17-8-14-7-16(14)21(17)29(27-20)19-4-3-15(24)9-18(19)25/h3-4,9,13-14,16,30H,5-8,10-12H2,1-2H3,(H,26,31)/t14-,16-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123881613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).