4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C22H23ClF4N6O — CID 166101475

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H23ClF4N6O/c23-18-12-16(29-21(28)30-18)19-15(13-33(31-19)20(24)25)11-14-3-1-2-4-17(14)34-10-9-32-7-5-22(26,27)6-8-32/h1-4,12-13,20H,5-11H2,(H2,28,29,30)
InChIKeyBZNIQWLZPINOJE-UHFFFAOYSA-N
MW498.91 g/mol
LogP4.67
Rot. Bonds8

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101475) has the molecular formula C22H23ClF4N6O and a molecular weight of 498.91 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101475
Molecular FormulaC22H23ClF4N6O
Molecular Weight498.91 g/mol
Exact Mass498.16
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)CC2)n1
InChIInChI=1S/C22H23ClF4N6O/c23-18-12-16(29-21(28)30-18)19-15(13-33(31-19)20(24)25)11-14-3-1-2-4-17(14)34-10-9-32-7-5-22(26,27)6-8-32/h1-4,12-13,20H,5-11H2,(H2,28,29,30)
InChIKeyBZNIQWLZPINOJE-UHFFFAOYSA-N
XLogP4.67
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 166101565
CID 166101565
6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
CID 11561538
2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide
CID 25003030
methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
CID 166101429
2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 46174269
2-amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxamide
CID 46174270
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2,2-Trifluoroethyl)amide
CID 46175090
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide
CID 46175091
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236120
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236346
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236347
4-(2-(2-(1H-pyrazol-1-yl)ethoxy)-4,6-dichlorophenyl)-2-amino-N-cyclopropyl-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide
CID 53236348

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101475) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is BZNIQWLZPINOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N6O/c23-18-12-16(29-21(28)30-18)19-15(13-33(31-19)20(24)25)11-14-3-1-2-4-17(14)34-10-9-32-7-5-22(26,27)6-8-32/h1-4,12-13,20H,5-11H2,(H2,28,29,30).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 498.91 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).