2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C25H18F4N6O2 — CID 71553966

IUPAC2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OC(F)F)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H18F4N6O2/c1-36-21-12-31-24(33-23(21)32-14-6-8-30-9-7-14)22-16-4-2-3-5-20(16)35(34-22)13-17-18(26)10-15(11-19(17)27)37-25(28)29/h2-12,25H,13H2,1H3,(H,30,31,32,33)
InChIKeyHMYZSKXZCBAPOP-UHFFFAOYSA-N
MW510.45 g/mol
LogP5.57
Rot. Bonds8

About 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553966) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553966
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OC(F)F)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H18F4N6O2/c1-36-21-12-31-24(33-23(21)32-14-6-8-30-9-7-14)22-16-4-2-3-5-20(16)35(34-22)13-17-18(26)10-15(11-19(17)27)37-25(28)29/h2-12,25H,13H2,1H3,(H,30,31,32,33)
InChIKeyHMYZSKXZCBAPOP-UHFFFAOYSA-N
XLogP5.57
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553966) is 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3c(F)cc(OC(F)F)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is HMYZSKXZCBAPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-36-21-12-31-24(33-23(21)32-14-6-8-30-9-7-14)22-16-4-2-3-5-20(16)35(34-22)13-17-18(26)10-15(11-19(17)27)37-25(28)29/h2-12,25H,13H2,1H3,(H,30,31,32,33).
What are the key properties of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 510.45 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).