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

C22H16Cl2FN5OS — CID 177376600

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cnccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C22H16Cl2FN5OS/c1-12-8-26-5-4-18(12)29-22-28-10-16(24)20(30-22)14-7-19(32-11-14)21(31)27-9-13-2-3-17(25)15(23)6-13/h2-8,10-11H,9H2,1H3,(H,27,31)(H,26,28,29,30)
InChIKeyJIGWPIABISVASZ-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.03
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 177376600) has the molecular formula C22H16Cl2FN5OS and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID177376600
Molecular FormulaC22H16Cl2FN5OS
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cnccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C22H16Cl2FN5OS/c1-12-8-26-5-4-18(12)29-22-28-10-16(24)20(30-22)14-7-19(32-11-14)21(31)27-9-13-2-3-17(25)15(23)6-13/h2-8,10-11H,9H2,1H3,(H,27,31)(H,26,28,29,30)
InChIKeyJIGWPIABISVASZ-UHFFFAOYSA-N
XLogP6.03
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 177376600) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is Cc1cnccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is JIGWPIABISVASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5OS/c1-12-8-26-5-4-18(12)29-22-28-10-16(24)20(30-22)14-7-19(32-11-14)21(31)27-9-13-2-3-17(25)15(23)6-13/h2-8,10-11H,9H2,1H3,(H,27,31)(H,26,28,29,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177376600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).