N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide

C24H24F3N7OS — CID 16665350

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H24F3N7OS/c1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27/h4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyLTGDQHBIFUMMIK-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.93
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 16665350) has the molecular formula C24H24F3N7OS and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID16665350
Molecular FormulaC24H24F3N7OS
Molecular Weight515.57 g/mol
Exact Mass515.17
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H24F3N7OS/c1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27/h4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyLTGDQHBIFUMMIK-UHFFFAOYSA-N
XLogP4.93
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide 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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 16665350) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is LTGDQHBIFUMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7OS/c1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27/h4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 16665350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).