ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C21H17ClF3N3O2 — CID 126756640

IUPACethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O2/c1-2-30-21(29)17-16-4-3-7-28(16)20(19-15(25)9-12(24)10-26-19)27-18(17)13-6-5-11(23)8-14(13)22/h5-6,8-10,18H,2-4,7H2,1H3
InChIKeySVYNCXSKOJFLBE-UHFFFAOYSA-N
MW435.83 g/mol
LogP4.57
Rot. Bonds4

About ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756640) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756640
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Nameethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCN2C(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O2/c1-2-30-21(29)17-16-4-3-7-28(16)20(19-15(25)9-12(24)10-26-19)27-18(17)13-6-5-11(23)8-14(13)22/h5-6,8-10,18H,2-4,7H2,1H3
InChIKeySVYNCXSKOJFLBE-UHFFFAOYSA-N
XLogP4.57
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.83
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756640) is ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CCCN2C(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is SVYNCXSKOJFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-2-30-21(29)17-16-4-3-7-28(16)20(19-15(25)9-12(24)10-26-19)27-18(17)13-6-5-11(23)8-14(13)22/h5-6,8-10,18H,2-4,7H2,1H3.
What are the key properties of ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 435.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-fluorophenyl)-1-(3,5-difluoro-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).