sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate

C37H42Cl3F2N8NaO5 — CID 159794464

IUPACsodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate
SMILESC.CC(C)(C)[O-].Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.[Na+]
InChIInChI=1S/C16H15Cl2FN4O2.C16H14ClFN4O2.C4H9O.CH4.Na/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-4(2,3)5;;/h4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3,(H,21,23,24);1-3H3;1H4;/q;;-1;;+1
InChIKeyNIZKLGXQPMDTSE-UHFFFAOYSA-N
MW846.14 g/mol
LogP4.79
Rot. Bonds5

About sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate

sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate (PubChem CID 159794464) has the molecular formula C37H42Cl3F2N8NaO5 and a molecular weight of 846.14 g/mol. Its IUPAC name is sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate
PubChem CID159794464
Molecular FormulaC37H42Cl3F2N8NaO5
Molecular Weight846.14 g/mol
Exact Mass844.22
IUPAC Namesodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate
SMILESC.CC(C)(C)[O-].Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.[Na+]
InChIInChI=1S/C16H15Cl2FN4O2.C16H14ClFN4O2.C4H9O.CH4.Na/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-4(2,3)5;;/h4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3,(H,21,23,24);1-3H3;1H4;/q;;-1;;+1
InChIKeyNIZKLGXQPMDTSE-UHFFFAOYSA-N
XLogP4.79
TPSA187.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.14
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate?
The IUPAC name of sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate (CID 159794464) is sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate.
What is the SMILES notation for sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate?
The canonical SMILES for sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate is C.CC(C)(C)[O-].Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.[Na+].
What is the InChIKey of sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate?
The InChIKey is NIZKLGXQPMDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN4O2.C16H14ClFN4O2.C4H9O.CH4.Na/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;1-4(2,3)5;;/h4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3,(H,21,23,24);1-3H3;1H4;/q;;-1;;+1.
What are the key properties of sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate?
sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate has a molecular weight of 846.14 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide;methane;2-methylpropan-2-olate is sourced from PubChem (CID 159794464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).