(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C20H21F2N3O2 — CID 86669673

IUPAC(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C20H21F2N3O2/c21-12-3-4-16(15(22)9-12)25-18-13-7-11(13)8-14(18)17(24-25)19(27)23-20(10-26)5-1-2-6-20/h3-4,9,11,13,26H,1-2,5-8,10H2,(H,23,27)/t11-,13-/m1/s1
InChIKeyPBMFBAGKYCXWOV-DGCLKSJQSA-N
MW373.40 g/mol
LogP2.85
Rot. Bonds4

About (2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 86669673) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is (2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)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-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID86669673
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C20H21F2N3O2/c21-12-3-4-16(15(22)9-12)25-18-13-7-11(13)8-14(18)17(24-25)19(27)23-20(10-26)5-1-2-6-20/h3-4,9,11,13,26H,1-2,5-8,10H2,(H,23,27)/t11-,13-/m1/s1
InChIKeyPBMFBAGKYCXWOV-DGCLKSJQSA-N
XLogP2.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-(hydroxymethyl)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-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 86669673) is (2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is PBMFBAGKYCXWOV-DGCLKSJQSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c21-12-3-4-16(15(22)9-12)25-18-13-7-11(13)8-14(18)17(24-25)19(27)23-20(10-26)5-1-2-6-20/h3-4,9,11,13,26H,1-2,5-8,10H2,(H,23,27)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 373.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 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-(hydroxymethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 86669673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).