[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate

C23H19FN8O2 — CID 66897814

IUPAC[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate
SMILESCn1cc(-c2cnc(N)c(-c3nc4c(OC(=O)NCc5ccncc5)c(F)ccc4[nH]3)c2)cn1
InChIInChI=1S/C23H19FN8O2/c1-32-12-15(11-29-32)14-8-16(21(25)27-10-14)22-30-18-3-2-17(24)20(19(18)31-22)34-23(33)28-9-13-4-6-26-7-5-13/h2-8,10-12H,9H2,1H3,(H2,25,27)(H,28,33)(H,30,31)
InChIKeySSGJPUFMYNSURY-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.43
Rot. Bonds5

About [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate

[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate (PubChem CID 66897814) has the molecular formula C23H19FN8O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate
PubChem CID66897814
Molecular FormulaC23H19FN8O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate
SMILESCn1cc(-c2cnc(N)c(-c3nc4c(OC(=O)NCc5ccncc5)c(F)ccc4[nH]3)c2)cn1
InChIInChI=1S/C23H19FN8O2/c1-32-12-15(11-29-32)14-8-16(21(25)27-10-14)22-30-18-3-2-17(24)20(19(18)31-22)34-23(33)28-9-13-4-6-26-7-5-13/h2-8,10-12H,9H2,1H3,(H2,25,27)(H,28,33)(H,30,31)
InChIKeySSGJPUFMYNSURY-UHFFFAOYSA-N
XLogP3.43
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate (CID 66897814) is [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate is Cn1cc(-c2cnc(N)c(-c3nc4c(OC(=O)NCc5ccncc5)c(F)ccc4[nH]3)c2)cn1.
What is the InChIKey of [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is SSGJPUFMYNSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O2/c1-32-12-15(11-29-32)14-8-16(21(25)27-10-14)22-30-18-3-2-17(24)20(19(18)31-22)34-23(33)28-9-13-4-6-26-7-5-13/h2-8,10-12H,9H2,1H3,(H2,25,27)(H,28,33)(H,30,31).
What are the key properties of [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate?
[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 458.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-fluoro-1H-benzimidazol-4-yl] N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 66897814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).