N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C17H14ClF3N6OS — CID 59352915

IUPACN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C17H14ClF3N6OS/c1-9-6-14(27-26-9)24-13-7-12(18)23-16(25-13)29-11-4-2-10(3-5-11)22-15(28)8-17(19,20)21/h2-7H,8H2,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyAPXPVPUZRAALGQ-UHFFFAOYSA-N
MW442.85 g/mol
LogP4.95
Rot. Bonds6

About N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59352915) has the molecular formula C17H14ClF3N6OS and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59352915
Molecular FormulaC17H14ClF3N6OS
Molecular Weight442.85 g/mol
Exact Mass442.06
IUPAC NameN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C17H14ClF3N6OS/c1-9-6-14(27-26-9)24-13-7-12(18)23-16(25-13)29-11-4-2-10(3-5-11)22-15(28)8-17(19,20)21/h2-7H,8H2,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyAPXPVPUZRAALGQ-UHFFFAOYSA-N
XLogP4.95
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59352915) is N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is APXPVPUZRAALGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6OS/c1-9-6-14(27-26-9)24-13-7-12(18)23-16(25-13)29-11-4-2-10(3-5-11)22-15(28)8-17(19,20)21/h2-7H,8H2,1H3,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 442.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59352915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).