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

C21H21ClF4N6O — CID 166101634

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H21ClF4N6O/c22-17-10-15(28-20(27)29-17)18-14(11-32(30-18)19(23)24)9-13-3-1-2-4-16(13)33-8-7-31-6-5-21(25,26)12-31/h1-4,10-11,19H,5-9,12H2,(H2,27,28,29)
InChIKeyQKXPFORYQBKLGU-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.28
Rot. Bonds8

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

4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101634) has the molecular formula C21H21ClF4N6O and a molecular weight of 484.89 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101634
Molecular FormulaC21H21ClF4N6O
Molecular Weight484.89 g/mol
Exact Mass484.14
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H21ClF4N6O/c22-17-10-15(28-20(27)29-17)18-14(11-32(30-18)19(23)24)9-13-3-1-2-4-16(13)33-8-7-31-6-5-21(25,26)12-31/h1-4,10-11,19H,5-9,12H2,(H2,27,28,29)
InChIKeyQKXPFORYQBKLGU-UHFFFAOYSA-N
XLogP4.28
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101634) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)C2)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is QKXPFORYQBKLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N6O/c22-17-10-15(28-20(27)29-17)18-14(11-32(30-18)19(23)24)9-13-3-1-2-4-16(13)33-8-7-31-6-5-21(25,26)12-31/h1-4,10-11,19H,5-9,12H2,(H2,27,28,29).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 484.89 g/mol, XLogP of 4.28, 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-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).