ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate

C22H19F2N5O3 — CID 146822521

IUPACethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)[nH]c1=O
InChIInChI=1S/C22H19F2N5O3/c1-2-32-22(31)15-11-14-19(26-21(15)30)27-29-9-7-18(25-20(14)29)28-8-3-4-17(28)13-10-12(23)5-6-16(13)24/h5-7,9-11,17H,2-4,8H2,1H3,(H,26,27,30)/t17-/m1/s1
InChIKeySCHYSOKOFXHBPD-QGZVFWFLSA-N
MW439.42 g/mol
LogP3.37
Rot. Bonds4

About ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate

ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate (PubChem CID 146822521) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate
PubChem CID146822521
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Nameethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate
SMILESCCOC(=O)c1cc2c(nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)[nH]c1=O
InChIInChI=1S/C22H19F2N5O3/c1-2-32-22(31)15-11-14-19(26-21(15)30)27-29-9-7-18(25-20(14)29)28-8-3-4-17(28)13-10-12(23)5-6-16(13)24/h5-7,9-11,17H,2-4,8H2,1H3,(H,26,27,30)/t17-/m1/s1
InChIKeySCHYSOKOFXHBPD-QGZVFWFLSA-N
XLogP3.37
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate with MolForge

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Related Compounds

[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 147868750
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
CID 157257466
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 158005063
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662
5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449663
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480598
ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162059591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate (CID 146822521) is ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate is CCOC(=O)c1cc2c(nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)[nH]c1=O.
What is the InChIKey of ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate?
The InChIKey is SCHYSOKOFXHBPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-2-32-22(31)15-11-14-19(26-21(15)30)27-29-9-7-18(25-20(14)29)28-8-3-4-17(28)13-10-12(23)5-6-16(13)24/h5-7,9-11,17H,2-4,8H2,1H3,(H,26,27,30)/t17-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate?
ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate is sourced from PubChem (CID 146822521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).