N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C24H21F3N8OS — CID 16718787

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cnccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H21F3N8OS/c1-14-11-20(34-33-14)30-19-12-21(35-9-2-10-35)32-23(31-19)37-16-5-3-15(4-6-16)29-22(36)17-13-28-8-7-18(17)24(25,26)27/h3-8,11-13H,2,9-10H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyNQPWZVLRKSYQMA-UHFFFAOYSA-N
MW526.55 g/mol
LogP5.28
Rot. Bonds7

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 16718787) has the molecular formula C24H21F3N8OS and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID16718787
Molecular FormulaC24H21F3N8OS
Molecular Weight526.55 g/mol
Exact Mass526.15
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cnccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H21F3N8OS/c1-14-11-20(34-33-14)30-19-12-21(35-9-2-10-35)32-23(31-19)37-16-5-3-15(4-6-16)29-22(36)17-13-28-8-7-18(17)24(25,26)27/h3-8,11-13H,2,9-10H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyNQPWZVLRKSYQMA-UHFFFAOYSA-N
XLogP5.28
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 16718787) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cnccc4C(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NQPWZVLRKSYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8OS/c1-14-11-20(34-33-14)30-19-12-21(35-9-2-10-35)32-23(31-19)37-16-5-3-15(4-6-16)29-22(36)17-13-28-8-7-18(17)24(25,26)27/h3-8,11-13H,2,9-10H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 16718787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).