4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C22H23ClF2N6O2 — CID 166101495

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1
InChIInChI=1S/C22H23ClF2N6O2/c23-19-9-17(27-22(26)28-19)20-14(10-31(29-20)21(24)25)7-13-3-1-2-4-18(13)32-6-5-30-11-16-8-15(30)12-33-16/h1-4,9-10,15-16,21H,5-8,11-12H2,(H2,26,27,28)/t15-,16-/m1/s1
InChIKeyXCNPYAZTHAQYEB-HZPDHXFCSA-N
MW476.92 g/mol
LogP3.41
Rot. Bonds8

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101495) has the molecular formula C22H23ClF2N6O2 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101495
Molecular FormulaC22H23ClF2N6O2
Molecular Weight476.92 g/mol
Exact Mass476.15
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1
InChIInChI=1S/C22H23ClF2N6O2/c23-19-9-17(27-22(26)28-19)20-14(10-31(29-20)21(24)25)7-13-3-1-2-4-18(13)32-6-5-30-11-16-8-15(30)12-33-16/h1-4,9-10,15-16,21H,5-8,11-12H2,(H2,26,27,28)/t15-,16-/m1/s1
InChIKeyXCNPYAZTHAQYEB-HZPDHXFCSA-N
XLogP3.41
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine 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 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101495) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is XCNPYAZTHAQYEB-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23ClF2N6O2/c23-19-9-17(27-22(26)28-19)20-14(10-31(29-20)21(24)25)7-13-3-1-2-4-18(13)32-6-5-30-11-16-8-15(30)12-33-16/h1-4,9-10,15-16,21H,5-8,11-12H2,(H2,26,27,28)/t15-,16-/m1/s1.
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 476.92 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).