(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

C22H26F2N4O — CID 86669674

IUPAC(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
SMILESCN(C)CC1(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@H]2C[C@@H]32)CCCC1
InChIInChI=1S/C22H26F2N4O/c1-27(2)12-22(7-3-4-8-22)25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-6-5-14(23)11-17(18)24/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H,25,29)/t13-,15-/m1/s1
InChIKeyUMXDYOMSOKXHSK-UKRRQHHQSA-N
MW400.47 g/mol
LogP3.41
Rot. Bonds5

About (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

(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 (PubChem CID 86669674) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86669674
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(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
SMILESCN(C)CC1(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@H]2C[C@@H]32)CCCC1
InChIInChI=1S/C22H26F2N4O/c1-27(2)12-22(7-3-4-8-22)25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-6-5-14(23)11-17(18)24/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H,25,29)/t13-,15-/m1/s1
InChIKeyUMXDYOMSOKXHSK-UKRRQHHQSA-N
XLogP3.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CC1(NC(=O)c2nn(-c3ccc(F)cc3F)c3c2C[C@H]2C[C@@H]32)CCCC1.
What is the InChIKey of (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?
The InChIKey is UMXDYOMSOKXHSK-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-27(2)12-22(7-3-4-8-22)25-21(29)19-16-10-13-9-15(13)20(16)28(26-19)18-6-5-14(23)11-17(18)24/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H,25,29)/t13-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86669674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).