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

C21H18ClFN6OS — CID 170563494

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H18ClFN6OS/c1-12-9-25-21(27-18-5-6-26-29(18)2)28-19(12)14-8-17(31-11-14)20(30)24-10-13-3-4-16(23)15(22)7-13/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,27,28)
InChIKeySBGIFFZKDJEJLL-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.71
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 170563494) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID170563494
Molecular FormulaC21H18ClFN6OS
Molecular Weight456.93 g/mol
Exact Mass456.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H18ClFN6OS/c1-12-9-25-21(27-18-5-6-26-29(18)2)28-19(12)14-8-17(31-11-14)20(30)24-10-13-3-4-16(23)15(22)7-13/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,27,28)
InChIKeySBGIFFZKDJEJLL-UHFFFAOYSA-N
XLogP4.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.71
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-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 170563494) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is Cc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is SBGIFFZKDJEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6OS/c1-12-9-25-21(27-18-5-6-26-29(18)2)28-19(12)14-8-17(31-11-14)20(30)24-10-13-3-4-16(23)15(22)7-13/h3-9,11H,10H2,1-2H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 4.71, 6 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-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 170563494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).