1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C24H17ClFN5O3 — CID 139367608

IUPAC1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4cc(Cl)ncc34)cc2)CC1
InChIInChI=1S/C24H17ClFN5O3/c25-20-11-19-18(12-27-20)21(29-13-28-19)34-17-7-5-16(6-8-17)31-23(33)24(9-10-24)22(32)30-15-3-1-14(26)2-4-15/h1-8,11-13H,9-10H2,(H,30,32)(H,31,33)
InChIKeyQKLHJJJNGDFUIT-UHFFFAOYSA-N
MW477.88 g/mol
LogP4.97
Rot. Bonds6

About 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139367608) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139367608
Molecular FormulaC24H17ClFN5O3
Molecular Weight477.88 g/mol
Exact Mass477.10
IUPAC Name1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4cc(Cl)ncc34)cc2)CC1
InChIInChI=1S/C24H17ClFN5O3/c25-20-11-19-18(12-27-20)21(29-13-28-19)34-17-7-5-16(6-8-17)31-23(33)24(9-10-24)22(32)30-15-3-1-14(26)2-4-15/h1-8,11-13H,9-10H2,(H,30,32)(H,31,33)
InChIKeyQKLHJJJNGDFUIT-UHFFFAOYSA-N
XLogP4.97
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139367608) is 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4cc(Cl)ncc34)cc2)CC1.
What is the InChIKey of 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is QKLHJJJNGDFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c25-20-11-19-18(12-27-20)21(29-13-28-19)34-17-7-5-16(6-8-17)31-23(33)24(9-10-24)22(32)30-15-3-1-14(26)2-4-15/h1-8,11-13H,9-10H2,(H,30,32)(H,31,33).
What are the key properties of 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 477.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(7-chloropyrido[4,3-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139367608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).