1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride

C17H14ClF3N4O2 — CID 69227192

IUPAC1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1c2cc(F)cnc2n(-c2ccc(F)c(F)c2)c(=O)n1[C@H]1CCNC1
InChIInChI=1S/C17H13F3N4O2.ClH/c18-9-5-12-15(22-7-9)23(10-1-2-13(19)14(20)6-10)17(26)24(16(12)25)11-3-4-21-8-11;/h1-2,5-7,11,21H,3-4,8H2;1H/t11-;/m0./s1
InChIKeyYRSOHMJKALDVMP-MERQFXBCSA-N
MW398.77 g/mol
LogP1.92
Rot. Bonds2

About 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride

1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 69227192) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID69227192
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.O=c1c2cc(F)cnc2n(-c2ccc(F)c(F)c2)c(=O)n1[C@H]1CCNC1
InChIInChI=1S/C17H13F3N4O2.ClH/c18-9-5-12-15(22-7-9)23(10-1-2-13(19)14(20)6-10)17(26)24(16(12)25)11-3-4-21-8-11;/h1-2,5-7,11,21H,3-4,8H2;1H/t11-;/m0./s1
InChIKeyYRSOHMJKALDVMP-MERQFXBCSA-N
XLogP1.92
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride (CID 69227192) is 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride is Cl.O=c1c2cc(F)cnc2n(-c2ccc(F)c(F)c2)c(=O)n1[C@H]1CCNC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is YRSOHMJKALDVMP-MERQFXBCSA-N. The full InChI is InChI=1S/C17H13F3N4O2.ClH/c18-9-5-12-15(22-7-9)23(10-1-2-13(19)14(20)6-10)17(26)24(16(12)25)11-3-4-21-8-11;/h1-2,5-7,11,21H,3-4,8H2;1H/t11-;/m0./s1.
What are the key properties of 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride?
1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 398.77 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-fluoro-3-[(3S)-pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 69227192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).