N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide

C22H16Cl2FN5O2S — CID 177376599

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cn1
InChIInChI=1S/C22H16Cl2FN5O2S/c1-32-19-5-3-14(9-26-19)29-22-28-10-16(24)20(30-22)13-7-18(33-11-13)21(31)27-8-12-2-4-17(25)15(23)6-12/h2-7,9-11H,8H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyABISBLYRQGXUTM-UHFFFAOYSA-N
MW504.37 g/mol
LogP5.73
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 177376599) has the molecular formula C22H16Cl2FN5O2S and a molecular weight of 504.37 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID177376599
Molecular FormulaC22H16Cl2FN5O2S
Molecular Weight504.37 g/mol
Exact Mass503.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1ccc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cn1
InChIInChI=1S/C22H16Cl2FN5O2S/c1-32-19-5-3-14(9-26-19)29-22-28-10-16(24)20(30-22)13-7-18(33-11-13)21(31)27-8-12-2-4-17(25)15(23)6-12/h2-7,9-11H,8H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyABISBLYRQGXUTM-UHFFFAOYSA-N
XLogP5.73
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 177376599) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1ccc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cn1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is ABISBLYRQGXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5O2S/c1-32-19-5-3-14(9-26-19)29-22-28-10-16(24)20(30-22)13-7-18(33-11-13)21(31)27-8-12-2-4-17(25)15(23)6-12/h2-7,9-11H,8H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 504.37 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177376599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).