4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C19H19ClF2N6O2 — CID 85469325

IUPAC4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C(F)F)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H19ClF2N6O2/c1-23-17(29)13-5-12(16(20)15(6-13)30-2)4-3-11-7-24-19(25-8-11)27-14-9-26-28(10-14)18(21)22/h5-10,18H,3-4H2,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyFUXMWNZQCJHYCM-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.62
Rot. Bonds8

About 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 85469325) has the molecular formula C19H19ClF2N6O2 and a molecular weight of 436.85 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID85469325
Molecular FormulaC19H19ClF2N6O2
Molecular Weight436.85 g/mol
Exact Mass436.12
IUPAC Name4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C(F)F)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C19H19ClF2N6O2/c1-23-17(29)13-5-12(16(20)15(6-13)30-2)4-3-11-7-24-19(25-8-11)27-14-9-26-28(10-14)18(21)22/h5-10,18H,3-4H2,1-2H3,(H,23,29)(H,24,25,27)
InChIKeyFUXMWNZQCJHYCM-UHFFFAOYSA-N
XLogP3.62
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 85469325) is 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C(F)F)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is FUXMWNZQCJHYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N6O2/c1-23-17(29)13-5-12(16(20)15(6-13)30-2)4-3-11-7-24-19(25-8-11)27-14-9-26-28(10-14)18(21)22/h5-10,18H,3-4H2,1-2H3,(H,23,29)(H,24,25,27).
What are the key properties of 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 436.85 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85469325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).