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

C33H22F8N6O3 — CID 71554141

IUPACN-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[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)nc1N(Cc1c(F)cc(OC(F)F)cc1F)c1ccncc1
InChIInChI=1S/C33H22F8N6O3/c1-48-28-14-43-30(29-20-4-2-3-5-27(20)47(45-29)16-22-25(36)12-19(13-26(22)37)50-33(40)41)44-31(28)46(17-6-8-42-9-7-17)15-21-23(34)10-18(11-24(21)35)49-32(38)39/h2-14,32-33H,15-16H2,1H3
InChIKeyDEMBFHYJSGAJDL-UHFFFAOYSA-N
MW702.56 g/mol
LogP8.04
Rot. Bonds12

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

N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554141) has the molecular formula C33H22F8N6O3 and a molecular weight of 702.56 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554141
Molecular FormulaC33H22F8N6O3
Molecular Weight702.56 g/mol
Exact Mass702.16
IUPAC NameN-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[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)nc1N(Cc1c(F)cc(OC(F)F)cc1F)c1ccncc1
InChIInChI=1S/C33H22F8N6O3/c1-48-28-14-43-30(29-20-4-2-3-5-27(20)47(45-29)16-22-25(36)12-19(13-26(22)37)50-33(40)41)44-31(28)46(17-6-8-42-9-7-17)15-21-23(34)10-18(11-24(21)35)49-32(38)39/h2-14,32-33H,15-16H2,1H3
InChIKeyDEMBFHYJSGAJDL-UHFFFAOYSA-N
XLogP8.04
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71554141) is N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-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 N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-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)nc1N(Cc1c(F)cc(OC(F)F)cc1F)c1ccncc1.
What is the InChIKey of N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is DEMBFHYJSGAJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F8N6O3/c1-48-28-14-43-30(29-20-4-2-3-5-27(20)47(45-29)16-22-25(36)12-19(13-26(22)37)50-33(40)41)44-31(28)46(17-6-8-42-9-7-17)15-21-23(34)10-18(11-24(21)35)49-32(38)39/h2-14,32-33H,15-16H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 702.56 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]-2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).