2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C22H16Cl2F3N5O3 — CID 176510473

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC[C@](O)(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C22H16Cl2F3N5O3/c23-13-8-14(10-29-9-13)32-19(33)17(12-1-2-16(25)15(24)7-12)18(31(6-4-28)21(32)34)30-5-3-22(35,11-30)20(26)27/h1-2,7-10,20,35H,3,5-6,11H2/t22-/m1/s1
InChIKeyQYMHIDAFJWUWQB-JOCHJYFZSA-N
MW526.30 g/mol
LogP3.24
Rot. Bonds5

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510473) has the molecular formula C22H16Cl2F3N5O3 and a molecular weight of 526.30 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510473
Molecular FormulaC22H16Cl2F3N5O3
Molecular Weight526.30 g/mol
Exact Mass525.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC[C@](O)(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C22H16Cl2F3N5O3/c23-13-8-14(10-29-9-13)32-19(33)17(12-1-2-16(25)15(24)7-12)18(31(6-4-28)21(32)34)30-5-3-22(35,11-30)20(26)27/h1-2,7-10,20,35H,3,5-6,11H2/t22-/m1/s1
InChIKeyQYMHIDAFJWUWQB-JOCHJYFZSA-N
XLogP3.24
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510473) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC[C@](O)(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is QYMHIDAFJWUWQB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16Cl2F3N5O3/c23-13-8-14(10-29-9-13)32-19(33)17(12-1-2-16(25)15(24)7-12)18(31(6-4-28)21(32)34)30-5-3-22(35,11-30)20(26)27/h1-2,7-10,20,35H,3,5-6,11H2/t22-/m1/s1.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 526.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).