4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid

C20H14F3N5O2 — CID 147626986

IUPAC4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
SMILESO=C(O)c1ccc2nn3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc3c2n1
InChIInChI=1S/C20H14F3N5O2/c21-10-1-2-13(23)12(7-10)16-8-11(22)9-27(16)17-5-6-28-19(25-17)18-14(26-28)3-4-15(24-18)20(29)30/h1-7,11,16H,8-9H2,(H,29,30)/t11-,16+/m0/s1
InChIKeyGEZDLNSENZIHID-MEDUHNTESA-N
MW413.36 g/mol
LogP3.54
Rot. Bonds3

About 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid

4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid (PubChem CID 147626986) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
PubChem CID147626986
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
SMILESO=C(O)c1ccc2nn3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc3c2n1
InChIInChI=1S/C20H14F3N5O2/c21-10-1-2-13(23)12(7-10)16-8-11(22)9-27(16)17-5-6-28-19(25-17)18-14(26-28)3-4-15(24-18)20(29)30/h1-7,11,16H,8-9H2,(H,29,30)/t11-,16+/m0/s1
InChIKeyGEZDLNSENZIHID-MEDUHNTESA-N
XLogP3.54
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid with MolForge

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Related Compounds

2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480577
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 134480505
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]thiourea
CID 162355420
1-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1S,2R)-2-fluorocyclopropyl]thiourea
CID 162355433
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 162355533
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166846487
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 139449665
N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166846282
1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355411
ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162059591
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid?
The IUPAC name of 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid (CID 147626986) is 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid.
What is the SMILES notation for 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid?
The canonical SMILES for 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid is O=C(O)c1ccc2nn3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc3c2n1.
What is the InChIKey of 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid?
The InChIKey is GEZDLNSENZIHID-MEDUHNTESA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-10-1-2-13(23)12(7-10)16-8-11(22)9-27(16)17-5-6-28-19(25-17)18-14(26-28)3-4-15(24-18)20(29)30/h1-7,11,16H,8-9H2,(H,29,30)/t11-,16+/m0/s1.
What are the key properties of 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid?
4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid has a molecular weight of 413.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid is sourced from PubChem (CID 147626986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).