6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide

C44H38F3N13O3 — CID 118240298

IUPAC6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
SMILESCN1CCCc2nc(-n3ncc4c(C(N)=O)cccc43)nc(NCc3cccc(F)c3)c21.O=C(Nc1nc2c(c(NCc3cccc(F)c3)n1)COC2)c1cc(F)cc2[nH]ncc12
InChIInChI=1S/C23H22FN7O.C21H16F2N6O2/c1-30-10-4-8-18-20(30)22(26-12-14-5-2-6-15(24)11-14)29-23(28-18)31-19-9-3-7-16(21(25)32)17(19)13-27-31;22-12-3-1-2-11(4-12)7-24-19-16-9-31-10-18(16)26-21(27-19)28-20(30)14-5-13(23)6-17-15(14)8-25-29-17/h2-3,5-7,9,11,13H,4,8,10,12H2,1H3,(H2,25,32)(H,26,28,29);1-6,8H,7,9-10H2,(H,25,29)(H2,24,26,27,28,30)
InChIKeyTUSYIGYEXQFAEX-UHFFFAOYSA-N
MW853.87 g/mol
LogP6.57
Rot. Bonds10

About 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide

6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide (PubChem CID 118240298) has the molecular formula C44H38F3N13O3 and a molecular weight of 853.87 g/mol. Its IUPAC name is 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
PubChem CID118240298
Molecular FormulaC44H38F3N13O3
Molecular Weight853.87 g/mol
Exact Mass853.32
IUPAC Name6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
SMILESCN1CCCc2nc(-n3ncc4c(C(N)=O)cccc43)nc(NCc3cccc(F)c3)c21.O=C(Nc1nc2c(c(NCc3cccc(F)c3)n1)COC2)c1cc(F)cc2[nH]ncc12
InChIInChI=1S/C23H22FN7O.C21H16F2N6O2/c1-30-10-4-8-18-20(30)22(26-12-14-5-2-6-15(24)11-14)29-23(28-18)31-19-9-3-7-16(21(25)32)17(19)13-27-31;22-12-3-1-2-11(4-12)7-24-19-16-9-31-10-18(16)26-21(27-19)28-20(30)14-5-13(23)6-17-15(14)8-25-29-17/h2-3,5-7,9,11,13H,4,8,10,12H2,1H3,(H2,25,32)(H,26,28,29);1-6,8H,7,9-10H2,(H,25,29)(H2,24,26,27,28,30)
InChIKeyTUSYIGYEXQFAEX-UHFFFAOYSA-N
XLogP6.57
TPSA206.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.87
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide (CID 118240298) is 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide is CN1CCCc2nc(-n3ncc4c(C(N)=O)cccc43)nc(NCc3cccc(F)c3)c21.O=C(Nc1nc2c(c(NCc3cccc(F)c3)n1)COC2)c1cc(F)cc2[nH]ncc12.
What is the InChIKey of 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?
The InChIKey is TUSYIGYEXQFAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O.C21H16F2N6O2/c1-30-10-4-8-18-20(30)22(26-12-14-5-2-6-15(24)11-14)29-23(28-18)31-19-9-3-7-16(21(25)32)17(19)13-27-31;22-12-3-1-2-11(4-12)7-24-19-16-9-31-10-18(16)26-21(27-19)28-20(30)14-5-13(23)6-17-15(14)8-25-29-17/h2-3,5-7,9,11,13H,4,8,10,12H2,1H3,(H2,25,32)(H,26,28,29);1-6,8H,7,9-10H2,(H,25,29)(H2,24,26,27,28,30).
What are the key properties of 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?
6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide has a molecular weight of 853.87 g/mol, XLogP of 6.57, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[(3-fluorophenyl)methylamino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-1H-indazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 118240298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).