methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate

C20H16F3N7O2 — CID 71201856

IUPACmethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C20H16F3N7O2/c1-32-20(31)26-16-17(24)27-19(28-18(16)25)30-14-5-3-2-4-9(14)13(29-30)8-10-11(21)6-7-12(22)15(10)23/h2-7H,8H2,1H3,(H,26,31)(H4,24,25,27,28)
InChIKeyAAEDBQPJKMDUCR-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.17
Rot. Bonds4

About methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate

methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate (PubChem CID 71201856) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate
PubChem CID71201856
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Namemethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C20H16F3N7O2/c1-32-20(31)26-16-17(24)27-19(28-18(16)25)30-14-5-3-2-4-9(14)13(29-30)8-10-11(21)6-7-12(22)15(10)23/h2-7H,8H2,1H3,(H,26,31)(H4,24,25,27,28)
InChIKeyAAEDBQPJKMDUCR-UHFFFAOYSA-N
XLogP3.17
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate (CID 71201856) is methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate?
The InChIKey is AAEDBQPJKMDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-32-20(31)26-16-17(24)27-19(28-18(16)25)30-14-5-3-2-4-9(14)13(29-30)8-10-11(21)6-7-12(22)15(10)23/h2-7H,8H2,1H3,(H,26,31)(H4,24,25,27,28).
What are the key properties of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate?
methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate has a molecular weight of 443.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 71201856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).