7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine

C22H17ClF3N5O2S — CID 146611707

IUPAC7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine
SMILESCS(=O)(=O)n1cc(-c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIInChI=1S/C22H17ClF3N5O2S/c1-34(32,33)31-10-12(8-28-31)21-16(23)9-27-18-4-5-20(29-22(18)21)30-11-14(25)7-19(30)15-6-13(24)2-3-17(15)26/h2-6,8-10,14,19H,7,11H2,1H3/t14-,19+/m0/s1
InChIKeyHRYGGKSMILBYGC-IFXJQAMLSA-N
MW507.93 g/mol
LogP4.52
Rot. Bonds4

About 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine

7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine (PubChem CID 146611707) has the molecular formula C22H17ClF3N5O2S and a molecular weight of 507.93 g/mol. Its IUPAC name is 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine.

Molecular Properties

Compound Name7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine
PubChem CID146611707
Molecular FormulaC22H17ClF3N5O2S
Molecular Weight507.93 g/mol
Exact Mass507.07
IUPAC Name7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine
SMILESCS(=O)(=O)n1cc(-c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIInChI=1S/C22H17ClF3N5O2S/c1-34(32,33)31-10-12(8-28-31)21-16(23)9-27-18-4-5-20(29-22(18)21)30-11-14(25)7-19(30)15-6-13(24)2-3-17(15)26/h2-6,8-10,14,19H,7,11H2,1H3/t14-,19+/m0/s1
InChIKeyHRYGGKSMILBYGC-IFXJQAMLSA-N
XLogP4.52
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine?
The IUPAC name of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine (CID 146611707) is 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine.
What is the SMILES notation for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine?
The canonical SMILES for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine is CS(=O)(=O)n1cc(-c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)cn1.
What is the InChIKey of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine?
The InChIKey is HRYGGKSMILBYGC-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S/c1-34(32,33)31-10-12(8-28-31)21-16(23)9-27-18-4-5-20(29-22(18)21)30-11-14(25)7-19(30)15-6-13(24)2-3-17(15)26/h2-6,8-10,14,19H,7,11H2,1H3/t14-,19+/m0/s1.
What are the key properties of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine?
7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine has a molecular weight of 507.93 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-(1-methylsulfonylpyrazol-4-yl)-1,5-naphthyridine is sourced from PubChem (CID 146611707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).