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

C24H25F2N7O2S — CID 16665259

IUPACN-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H25F2N7O2S/c1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26/h4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeySWGHUKLQNVSSHG-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.96
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 16665259) has the molecular formula C24H25F2N7O2S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID16665259
Molecular FormulaC24H25F2N7O2S
Molecular Weight513.57 g/mol
Exact Mass513.18
IUPAC NameN-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H25F2N7O2S/c1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26/h4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeySWGHUKLQNVSSHG-UHFFFAOYSA-N
XLogP3.96
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 16665259) is N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CC(O)(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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is SWGHUKLQNVSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2S/c1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26/h4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 16665259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).