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

C20H16ClFN6OS — CID 170563496

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCn1nccc1Nc1nccc(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C20H16ClFN6OS/c1-28-18(5-7-25-28)27-20-23-6-4-16(26-20)13-9-17(30-11-13)19(29)24-10-12-2-3-15(22)14(21)8-12/h2-9,11H,10H2,1H3,(H,24,29)(H,23,26,27)
InChIKeyVUJIQNXOGLAUOW-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.40
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 170563496) has the molecular formula C20H16ClFN6OS and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID170563496
Molecular FormulaC20H16ClFN6OS
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCn1nccc1Nc1nccc(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIInChI=1S/C20H16ClFN6OS/c1-28-18(5-7-25-28)27-20-23-6-4-16(26-20)13-9-17(30-11-13)19(29)24-10-12-2-3-15(22)14(21)8-12/h2-9,11H,10H2,1H3,(H,24,29)(H,23,26,27)
InChIKeyVUJIQNXOGLAUOW-UHFFFAOYSA-N
XLogP4.40
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
CID 170563493
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 177376565
[3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid
CID 118143102
4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
CID 118143186
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216678
2-(4-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514361
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
1-(3-chloro-2-fluorophenoxy)-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 175460522
4-[3-[(4-chloro-2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134204867
2-(2-chlorophenyl)-2,2-difluoro-1-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethanone
CID 130204594

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 170563496) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[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-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is Cn1nccc1Nc1nccc(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is VUJIQNXOGLAUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6OS/c1-28-18(5-7-25-28)27-20-23-6-4-16(26-20)13-9-17(30-11-13)19(29)24-10-12-2-3-15(22)14(21)8-12/h2-9,11H,10H2,1H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 4.40, 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-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 170563496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).