[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid

C21H17ClF3N7O2 — CID 67412746

IUPAC[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-2-31(21(33)34)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,2,6H2,1H3,(H,33,34)(H4,26,27,28,29)
InChIKeyNCSQHOLXDBFEMF-UHFFFAOYSA-N
MW491.86 g/mol
LogP4.15
Rot. Bonds5

About [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid

[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid (PubChem CID 67412746) has the molecular formula C21H17ClF3N7O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid
PubChem CID67412746
Molecular FormulaC21H17ClF3N7O2
Molecular Weight491.86 g/mol
Exact Mass491.11
IUPAC Name[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-2-31(21(33)34)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,2,6H2,1H3,(H,33,34)(H4,26,27,28,29)
InChIKeyNCSQHOLXDBFEMF-UHFFFAOYSA-N
XLogP4.15
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid?
The IUPAC name of [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid (CID 67412746) is [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid.
What is the SMILES notation for [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid?
The canonical SMILES for [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid is CCN(C(=O)O)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N.
What is the InChIKey of [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid?
The InChIKey is NCSQHOLXDBFEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c1-2-31(21(33)34)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,2,6H2,1H3,(H,33,34)(H4,26,27,28,29).
What are the key properties of [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid?
[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid has a molecular weight of 491.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-ethylcarbamic acid is sourced from PubChem (CID 67412746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).